4-(5-chloro-2-methoxybenzoyl)-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol

• ChemBase编号: 379454
• 分子式: C18H25ClN2O4
• 平均质量: 368.8551
• 单一同位素质量: 368.15028497
• SMILES: C(=O)(c1c(ccc(c1)Cl)OC)N1CC(CN2CCCC2)(O)COCC1
• Canonical SMILES: COc1ccc(cc1C(=O)N1CCOCC(C1)(O)CN1CCCC1)Cl
• InChI: InChI=1S/C18H25ClN2O4/c1-24-16-5-4-14(19)10-15(16)17(22)21-8-9-25-13-18(23,12-21)11-20-6-2-3-7-20/h4-5,10,23H,2-3,6-9,11-13H2,1H3
• InChIKey: IKEPBSDCOREEBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-chloro-2-methoxybenzoyl)-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol
• IUPAC传统名: 4-(5-chloro-2-methoxybenzoyl)-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol
• 别名: 4-(5-chloro-2-methoxybenzoyl)-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 13.263904
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0010536
• LogD (pH = 7.4): -0.4242597
• Log P: 1.216987
• 摩尔折射率: 96.6845 cm^3
• 极化性: 37.395214 Å^3
• 极化表面积: 62.24 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: 5
• 质子供体: 1
• Log P: 1.78
• LOG S: -2.36
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 4