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

• ChemBase编号: 609591
• 分子式: C20H22ClNO4
• 平均质量: 375.84598
• 单一同位素质量: 375.12373587
• SMILES: c12c(c(cc(c2)c2cc(Cl)ccc2)O)OCCN(C1)C(=O)COCCC
• Canonical SMILES: CCCOCC(=O)N1CCOc2c(C1)cc(cc2O)c1cccc(c1)Cl
• InChI: InChI=1S/C20H22ClNO4/c1-2-7-25-13-19(24)22-6-8-26-20-16(12-22)9-15(11-18(20)23)14-4-3-5-17(21)10-14/h3-5,9-11,23H,2,6-8,12-13H2,1H3
• InChIKey: VFQHYAFCGRFNPM-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-propoxyethan-1-one
• IUPAC传统名: 1-[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-propoxyethanone
• 别名: 7-(3-chlorophenyl)-4-(propoxyacetyl)-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): 3.465223
• LogD (pH = 7.4): 3.462783
• Log P: 3.4652543
• 摩尔折射率: 101.014 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: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.45
• LOG S: -4.89
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 5