2-methyl-N-[2-({10-oxa-5,7-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-4-yl}amino)ethyl]propanamide

• ChemBase编号: 535297
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: c12Cc3c(OCc2ncnc1NCCNC(=O)C(C)C)cccc3
• Canonical SMILES: O=C(C(C)C)NCCNc1ncnc2c1Cc1ccccc1OC2
• InChI: InChI=1S/C18H22N4O2/c1-12(2)18(23)20-8-7-19-17-14-9-13-5-3-4-6-16(13)24-10-15(14)21-11-22-17/h3-6,11-12H,7-10H2,1-2H3,(H,20,23)(H,19,21,22)
• InChIKey: AFRAWJLDSZRBIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-[2-({10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaen-4-yl}amino)ethyl]propanamide
• IUPAC传统名: 2-methyl-N-(2-{10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaen-4-ylamino}ethyl)propanamide
• 别名: N-[2-(5,11-dihydro[1]benzoxepino[3,4-d]pyrimidin-4-ylamino)ethyl]-2-methylpropanamide

理论计算性质

JChem

• Acid pKa: 15.135483
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.1410685
• LogD (pH = 7.4): 2.149075
• Log P: 2.149178
• 摩尔折射率: 94.0574 cm^3
• 极化性: 35.078243 Å^3
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.82
• LOG S: -3.13
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 5