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

• ChemBase编号: 819192
• 分子式: C19H21ClN2O3
• 平均质量: 360.83464
• 单一同位素质量: 360.12407022
• SMILES: c12c(c(cc(c2)c2cc(Cl)ccc2)O)OCCN(C(=O)CC(N)C)C1
• Canonical SMILES: CC(CC(=O)N1CCOc2c(C1)cc(cc2O)c1cccc(c1)Cl)N
• InChI: InChI=1S/C19H21ClN2O3/c1-12(21)7-18(24)22-5-6-25-19-15(11-22)8-14(10-17(19)23)13-3-2-4-16(20)9-13/h2-4,8-10,12,23H,5-7,11,21H2,1H3
• InChIKey: HCQQGMQAOVXBPF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.819137
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.47793874
• LogD (pH = 7.4): 0.5947769
• Log P: 1.9205682
• 摩尔折射率: 97.7659 cm^3
• 极化性: 39.30452 Å^3
• 极化表面积: 75.79 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.26
• LOG S: -3.76
• 极化表面积: 75.79 Å^2
• 可自由旋转的化学键: 3