N,4-dimethyl-1-{4-oxo-10-oxa-5,7-diazatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),6,11,13-pentaen-6-yl}piperidine-4-carboxamide

• ChemBase编号: 699769
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: c1([nH]c(=O)c2c(n1)COc1c(C2)cccc1)N1CCC(C(=O)NC)(CC1)C
• Canonical SMILES: CNC(=O)C1(C)CCN(CC1)c1nc2COc3c(Cc2c(=O)[nH]1)cccc3
• InChI: InChI=1S/C20H24N4O3/c1-20(18(26)21-2)7-9-24(10-8-20)19-22-15-12-27-16-6-4-3-5-13(16)11-14(15)17(25)23-19/h3-6H,7-12H2,1-2H3,(H,21,26)(H,22,23,25)
• InChIKey: DEECVABBPXORRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,4-dimethyl-1-{4-oxo-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(15),3(8),6,11,13-pentaen-6-yl}piperidine-4-carboxamide
• IUPAC传统名: N,4-dimethyl-1-{4-oxo-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(15),3(8),6,11,13-pentaen-6-yl}piperidine-4-carboxamide
• 别名: N,4-dimethyl-1-(4-oxo-3,4,5,11-tetrahydro[1]benzoxepino[3,4-d]pyrimidin-2-yl)piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 8.97784
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2426603
• LogD (pH = 7.4): 1.2791985
• Log P: 1.2899727
• 摩尔折射率: 102.4374 cm^3
• 极化性: 38.657417 Å^3
• 极化表面积: 83.03 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.38
• LOG S: -3.06
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 2