4-[1-(methoxymethyl)cyclopropanecarbonyl]-7-(2-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 743241
• 分子式: C22H25NO4
• 平均质量: 367.4382
• 单一同位素质量: 367.17835829
• SMILES: C1(C(=O)N2Cc3c(c(cc(c3)c3c(C)cccc3)O)OCC2)(CC1)COC
• Canonical SMILES: COCC1(CC1)C(=O)N1CCOc2c(C1)cc(cc2O)c1ccccc1C
• InChI: InChI=1S/C22H25NO4/c1-15-5-3-4-6-18(15)16-11-17-13-23(9-10-27-20(17)19(24)12-16)21(25)22(7-8-22)14-26-2/h3-6,11-12,24H,7-10,13-14H2,1-2H3
• InChIKey: ZEQASRRXJHOAFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(methoxymethyl)cyclopropanecarbonyl]-7-(2-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 4-[1-(methoxymethyl)cyclopropanecarbonyl]-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 4-{[1-(methoxymethyl)cyclopropyl]carbonyl}-7-(2-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.644262
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.367557
• LogD (pH = 7.4): 3.3651373
• Log P: 3.367588
• 摩尔折射率: 103.9505 cm^3
• 极化性: 41.32957 Å^3
• 极化表面积: 59.0 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: 1
• Log P: 2.4
• LOG S: -3.93
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 4