9-methoxy-7-(8-methoxy-4-methylquinolin-2-yl)-4-[(1-methyl-1H-pyrrol-2-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 634031
• 分子式: C27H29N3O3
• 平均质量: 443.53746
• 单一同位素质量: 443.2208918
• SMILES: n1c2c(c(cc1c1cc3c(c(c1)OC)OCCN(C3)Cc1n(ccc1)C)C)cccc2OC
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)Cc1cccn1C)c1cc(C)c2c(n1)c(OC)ccc2
• InChI: InChI=1S/C27H29N3O3/c1-18-13-23(28-26-22(18)8-5-9-24(26)31-3)19-14-20-16-30(17-21-7-6-10-29(21)2)11-12-33-27(20)25(15-19)32-4/h5-10,13-15H,11-12,16-17H2,1-4H3
• InChIKey: PMKPSUITEXCLMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methoxy-7-(8-methoxy-4-methylquinolin-2-yl)-4-[(1-methyl-1H-pyrrol-2-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 9-methoxy-7-(8-methoxy-4-methylquinolin-2-yl)-4-[(1-methylpyrrol-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 9-methoxy-7-(8-methoxy-4-methyl-2-quinolinyl)-4-[(1-methyl-1H-pyrrol-2-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.3759356
• LogD (pH = 7.4): 4.7656393
• Log P: 4.92229
• 摩尔折射率: 129.8936 cm^3
• 极化性: 52.656303 Å^3
• 极化表面积: 48.75 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: 6
• 质子供体: 0
• Log P: 5.35
• LOG S: -5.3
• 极化表面积: 48.75 Å^2
• 可自由旋转的化学键: 3