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

• ChemBase编号: 780570
• 分子式: C19H18N4O3
• 平均质量: 350.37122
• 单一同位素质量: 350.13789046
• SMILES: c12c(ncnc2COc2c(C1)cccc2)NCc1oc(C(=O)NC)cc1
• Canonical SMILES: CNC(=O)c1ccc(o1)CNc1ncnc2c1Cc1ccccc1OC2
• InChI: InChI=1S/C19H18N4O3/c1-20-19(24)17-7-6-13(26-17)9-21-18-14-8-12-4-2-3-5-16(12)25-10-15(14)22-11-23-18/h2-7,11H,8-10H2,1H3,(H,20,24)(H,21,22,23)
• InChIKey: NKCBPZQXBGXGEA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.80636
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6555175
• LogD (pH = 7.4): 1.6627373
• Log P: 1.6628304
• 摩尔折射率: 98.3185 cm^3
• 极化性: 35.82541 Å^3
• 极化表面积: 89.28 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.64
• LOG S: -4.26
• 极化表面积: 89.28 Å^2
• 可自由旋转的化学键: 4