3-[5-(4-chlorophenyl)-1H-pyrrol-2-yl]-1-(6-hydroxy-1,4-oxazepan-4-yl)propan-1-one

• ChemBase编号: 704856
• 分子式: C18H21ClN2O3
• 平均质量: 348.82394
• 单一同位素质量: 348.12407022
• SMILES: N1(C(=O)CCc2[nH]c(cc2)c2ccc(cc2)Cl)CC(O)COCC1
• Canonical SMILES: OC1COCCN(C1)C(=O)CCc1ccc([nH]1)c1ccc(cc1)Cl
• InChI: InChI=1S/C18H21ClN2O3/c19-14-3-1-13(2-4-14)17-7-5-15(20-17)6-8-18(23)21-9-10-24-12-16(22)11-21/h1-5,7,16,20,22H,6,8-12H2
• InChIKey: VIYZVAIAGSDAPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(4-chlorophenyl)-1H-pyrrol-2-yl]-1-(6-hydroxy-1,4-oxazepan-4-yl)propan-1-one
• IUPAC传统名: 3-[5-(4-chlorophenyl)-1H-pyrrol-2-yl]-1-(6-hydroxy-1,4-oxazepan-4-yl)propan-1-one
• 别名: 4-{3-[5-(4-chlorophenyl)-1H-pyrrol-2-yl]propanoyl}-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.075658
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8623857
• LogD (pH = 7.4): 1.8623857
• Log P: 1.8623859
• 摩尔折射率: 93.228 cm^3
• 极化性: 37.355286 Å^3
• 极化表面积: 65.56 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: 3
• 质子供体: 2
• Log P: 2.01
• LOG S: -3.46
• 极化表面积: 65.56 Å^2
• 可自由旋转的化学键: 4