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

• ChemBase编号: 501930
• 分子式: C18H19ClN2O3
• 平均质量: 346.80806
• 单一同位素质量: 346.10842016
• SMILES: c12c(c(cc(c2)c2cc(Cl)ccc2)O)OCCN(C1)C(C(=O)N)C
• Canonical SMILES: NC(=O)C(N1CCOc2c(C1)cc(cc2O)c1cccc(c1)Cl)C
• InChI: InChI=1S/C18H19ClN2O3/c1-11(18(20)23)21-5-6-24-17-14(10-21)7-13(9-16(17)22)12-3-2-4-15(19)8-12/h2-4,7-9,11,22H,5-6,10H2,1H3,(H2,20,23)
• InChIKey: KKONMJZFCAHBLW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.642097
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1704779
• LogD (pH = 7.4): 2.754324
• Log P: 2.7729561
• 摩尔折射率: 93.4175 cm^3
• 极化性: 37.463043 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: 2.21
• LOG S: -3.62
• 极化表面积: 75.79 Å^2
• 可自由旋转的化学键: 3