N-{2-azatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-5-yl}-2-(2-{[(furan-3-ylmethyl)(methyl)amino]methyl}-4-(pyrazin-2-yl)phenoxy)acetamide

• ChemBase编号: 343284
• 分子式: C33H31N5O3
• 平均质量: 545.63094
• 单一同位素质量: 545.24268988
• SMILES: N1c2cc(NC(=O)COc3c(cc(c4nccnc4)cc3)CN(Cc3cocc3)C)ccc2CCc2c1cccc2
• Canonical SMILES: O=C(Nc1ccc2c(c1)Nc1ccccc1CC2)COc1ccc(cc1CN(Cc1ccoc1)C)c1nccnc1
• InChI: InChI=1S/C33H31N5O3/c1-38(19-23-12-15-40-21-23)20-27-16-26(31-18-34-13-14-35-31)9-11-32(27)41-22-33(39)36-28-10-8-25-7-6-24-4-2-3-5-29(24)37-30(25)17-28/h2-5,8-18,21,37H,6-7,19-20,22H2,1H3,(H,36,39)
• InChIKey: KXFLALGWFCGOHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaen-5-yl}-2-(2-{[(furan-3-ylmethyl)(methyl)amino]methyl}-4-(pyrazin-2-yl)phenoxy)acetamide
• IUPAC传统名: N-{2-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaen-5-yl}-2-(2-{[(furan-3-ylmethyl)(methyl)amino]methyl}-4-(pyrazin-2-yl)phenoxy)acetamide
• 别名: N-(10,11-dihydro-5H-dibenzo[b,f]azepin-3-yl)-2-[2-{[(3-furylmethyl)(methyl)amino]methyl}-4-(2-pyrazinyl)phenoxy]acetamide

理论计算性质

JChem

• Acid pKa: 12.629971
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.3077817
• LogD (pH = 7.4): 4.867547
• Log P: 5.1347485
• 摩尔折射率: 159.7686 cm^3
• 极化性: 61.68469 Å^3
• 极化表面积: 92.52 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 4.88
• LOG S: -6.45
• 极化表面积: 92.52 Å^2
• 可自由旋转的化学键: 9