7-(3-chlorophenyl)-4-(2-methyloxolane-2-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 618077
• 分子式: C21H22ClNO4
• 平均质量: 387.85668
• 单一同位素质量: 387.12373587
• SMILES: N1(C(=O)C2(OCCC2)C)Cc2c(c(cc(c2)c2cc(Cl)ccc2)O)OCC1
• Canonical SMILES: Clc1cccc(c1)c1cc2CN(CCOc2c(c1)O)C(=O)C1(C)CCCO1
• InChI: InChI=1S/C21H22ClNO4/c1-21(6-3-8-27-21)20(25)23-7-9-26-19-16(13-23)10-15(12-18(19)24)14-4-2-5-17(22)11-14/h2,4-5,10-12,24H,3,6-9,13H2,1H3
• InChIKey: KPCFZFUGOKTBHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(3-chlorophenyl)-4-(2-methyloxolane-2-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 7-(3-chlorophenyl)-4-(2-methyloxolane-2-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 7-(3-chlorophenyl)-4-[(2-methyltetrahydrofuran-2-yl)carbonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.640629
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6364124
• LogD (pH = 7.4): 3.6339724
• Log P: 3.6364436
• 摩尔折射率: 103.741 cm^3
• 极化性: 41.42778 Å^3
• 极化表面积: 59.0 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: 2.76
• LOG S: -4.38
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 2