1-[7-(3-chlorophenyl)-9-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-methoxybutan-1-one

• ChemBase编号: 728007
• 分子式: C20H22ClNO4
• 平均质量: 375.84598
• 单一同位素质量: 375.12373587
• SMILES: N1(C(=O)C(OC)CC)Cc2c(c(cc(c2)c2cc(Cl)ccc2)O)OCC1
• Canonical SMILES: CCC(C(=O)N1CCOc2c(C1)cc(cc2O)c1cccc(c1)Cl)OC
• InChI: InChI=1S/C20H22ClNO4/c1-3-18(25-2)20(24)22-7-8-26-19-15(12-22)9-14(11-17(19)23)13-5-4-6-16(21)10-13/h4-6,9-11,18,23H,3,7-8,12H2,1-2H3
• InChIKey: VKAGLHLSQATFRL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.64063
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6771793
• LogD (pH = 7.4): 3.6747394
• Log P: 3.6772106
• 摩尔折射率: 100.7593 cm^3
• 极化性: 40.313797 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: 3.26
• LOG S: -4.72
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 4