[4-(2-methyl-1,2,3,4-tetrahydroisoquinoline-3-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methanol

• ChemBase编号: 752706
• 分子式: C21H24N2O3
• 平均质量: 352.42686
• 单一同位素质量: 352.17869264
• SMILES: C(=O)(N1Cc2c(OCC1)ccc(c2)CO)C1N(Cc2c(C1)cccc2)C
• Canonical SMILES: OCc1ccc2c(c1)CN(CCO2)C(=O)C1Cc2ccccc2CN1C
• InChI: InChI=1S/C21H24N2O3/c1-22-12-17-5-3-2-4-16(17)11-19(22)21(25)23-8-9-26-20-7-6-15(14-24)10-18(20)13-23/h2-7,10,19,24H,8-9,11-14H2,1H3
• InChIKey: RXBHZTCXNDDWCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [4-(2-methyl-1,2,3,4-tetrahydroisoquinoline-3-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methanol
• IUPAC传统名: [4-(2-methyl-3,4-dihydro-1H-isoquinoline-3-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methanol
• 别名: {4-[(2-methyl-1,2,3,4-tetrahydro-3-isoquinolinyl)carbonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methanol

理论计算性质

JChem

• Acid pKa: 14.991086
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.46198452
• LogD (pH = 7.4): 1.7838172
• Log P: 1.9128073
• 摩尔折射率: 101.2785 cm^3
• 极化性: 39.05338 Å^3
• 极化表面积: 53.01 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: 1
• Log P: 1.76
• LOG S: -3.27
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 2