4-[4-(7-chloro-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl)phenyl]-2-methylbutan-2-ol

• ChemBase编号: 634367
• 分子式: C21H24ClNO3
• 平均质量: 373.87316
• 单一同位素质量: 373.14447131
• SMILES: N1(C(=O)c2ccc(cc2)CCC(O)(C)C)Cc2c(OCC1)ccc(c2)Cl
• Canonical SMILES: Clc1ccc2c(c1)CN(CCO2)C(=O)c1ccc(cc1)CCC(O)(C)C
• InChI: InChI=1S/C21H24ClNO3/c1-21(2,25)10-9-15-3-5-16(6-4-15)20(24)23-11-12-26-19-8-7-18(22)13-17(19)14-23/h3-8,13,25H,9-12,14H2,1-2H3
• InChIKey: WBPKUIUIBDGLGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(7-chloro-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl)phenyl]-2-methylbutan-2-ol
• IUPAC传统名: 4-[4-(7-chloro-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)phenyl]-2-methylbutan-2-ol
• 别名: 4-{4-[(7-chloro-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)carbonyl]phenyl}-2-methyl-2-butanol

理论计算性质

JChem

• Acid pKa: 15.385124
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.9335916
• LogD (pH = 7.4): 3.9335916
• Log P: 3.9335916
• 摩尔折射率: 104.0703 cm^3
• 极化性: 39.833473 Å^3
• 极化表面积: 49.77 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: 3
• 质子供体: 1
• Log P: 2.97
• LOG S: -4.46
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 4