2-(2-methoxy-4-{12-oxo-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-14-yl}phenoxy)acetamide

• ChemBase编号: 384929
• 分子式: C20H20N4O4
• 平均质量: 380.3972
• 单一同位素质量: 380.14845514
• SMILES: c12c(nc3n1cccc3)CNC(=O)CC2c1cc(c(OCC(=O)N)cc1)OC
• Canonical SMILES: COc1cc(ccc1OCC(=O)N)C1CC(=O)NCc2c1n1ccccc1n2
• InChI: InChI=1S/C20H20N4O4/c1-27-16-8-12(5-6-15(16)28-11-17(21)25)13-9-19(26)22-10-14-20(13)24-7-3-2-4-18(24)23-14/h2-8,13H,9-11H2,1H3,(H2,21,25)(H,22,26)
• InChIKey: ZWBWENVZELKHNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methoxy-4-{12-oxo-2,8,11-triazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),3,5,7-tetraen-14-yl}phenoxy)acetamide
• IUPAC传统名: 2-(2-methoxy-4-{12-oxo-2,8,11-triazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),3,5,7-tetraen-14-yl}phenoxy)acetamide
• 别名: 2-[2-methoxy-4-(3-oxo-2,3,4,5-tetrahydro-1H-pyrido[1',2':1,2]imidazo[4,5-c]azepin-5-yl)phenoxy]acetamide

理论计算性质

JChem

• Acid pKa: 13.7359705
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.64620036
• LogD (pH = 7.4): -0.29728854
• Log P: -0.29013234
• 摩尔折射率: 102.0276 cm^3
• 极化性: 38.84137 Å^3
• 极化表面积: 107.95 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: 5
• 质子供体: 2
• Log P: -0.42
• LOG S: -2.92
• 极化表面积: 107.95 Å^2
• 可自由旋转的化学键: 5