3-[5-(4-chlorophenyl)-1H-pyrrol-2-yl]-1-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]propan-1-one

• ChemBase编号: 466169
• 分子式: C20H25ClN2O3
• 平均质量: 376.8771
• 单一同位素质量: 376.15537035
• SMILES: c1([nH]c(cc1)CCC(=O)N1CCC(O)(CO)CCC1)c1ccc(cc1)Cl
• Canonical SMILES: OCC1(O)CCCN(CC1)C(=O)CCc1ccc([nH]1)c1ccc(cc1)Cl
• InChI: InChI=1S/C20H25ClN2O3/c21-16-4-2-15(3-5-16)18-8-6-17(22-18)7-9-19(25)23-12-1-10-20(26,14-24)11-13-23/h2-6,8,22,24,26H,1,7,9-14H2
• InChIKey: SOQIBNYMJIQXIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(4-chlorophenyl)-1H-pyrrol-2-yl]-1-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]propan-1-one
• IUPAC传统名: 3-[5-(4-chlorophenyl)-1H-pyrrol-2-yl]-1-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]propan-1-one
• 别名: 1-{3-[5-(4-chlorophenyl)-1H-pyrrol-2-yl]propanoyl}-4-(hydroxymethyl)-4-azepanol

理论计算性质

JChem

• Acid pKa: 13.833906
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.78031
• LogD (pH = 7.4): 1.78031
• Log P: 1.7803102
• 摩尔折射率: 102.7418 cm^3
• 极化性: 40.963745 Å^3
• 极化表面积: 76.56 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: 3
• 质子供体: 3
• Log P: 1.97
• LOG S: -3.63
• 极化表面积: 76.56 Å^2
• 可自由旋转的化学键: 5