6-({[4-(aminomethyl)phenyl]methyl}amino)-10-oxa-5,7-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),6,12,14-pentaen-4-one

• ChemBase编号: 523249
• 分子式: C20H20N4O2
• 平均质量: 348.3984
• 单一同位素质量: 348.1586259
• SMILES: c12c(=O)[nH]c(nc1COc1c(C2)cccc1)NCc1ccc(cc1)CN
• Canonical SMILES: NCc1ccc(cc1)CNc1nc2COc3c(Cc2c(=O)[nH]1)cccc3
• InChI: InChI=1S/C20H20N4O2/c21-10-13-5-7-14(8-6-13)11-22-20-23-17-12-26-18-4-2-1-3-15(18)9-16(17)19(25)24-20/h1-8H,9-12,21H2,(H2,22,23,24,25)
• InChIKey: PPLICFOVOFQPAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-({[4-(aminomethyl)phenyl]methyl}amino)-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),6,12,14-pentaen-4-one
• IUPAC传统名: 6-({[4-(aminomethyl)phenyl]methyl}amino)-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),6,12,14-pentaen-4-one
• 别名: 2-{[4-(aminomethyl)benzyl]amino}-5,11-dihydro[1]benzoxepino[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.886385
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.1598067
• LogD (pH = 7.4): -0.09142541
• Log P: 1.1048186
• 摩尔折射率: 100.6269 cm^3
• 极化性: 38.22039 Å^3
• 极化表面积: 88.74 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: 4
• 质子供体: 3
• Log P: 2.03
• LOG S: -3.47
• 极化表面积: 93.03 Å^2
• 可自由旋转的化学键: 4