2-(furan-2-yl)-N-[2-methyl-5-(2-oxopyrrolidin-1-yl)phenyl]azepane-1-carboxamide

• ChemBase编号: 502044
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: C(=O)(N1C(c2occc2)CCCCC1)Nc1cc(N2C(=O)CCC2)ccc1C
• Canonical SMILES: O=C(N1CCCCCC1c1ccco1)Nc1cc(ccc1C)N1CCCC1=O
• InChI: InChI=1S/C22H27N3O3/c1-16-10-11-17(24-13-5-9-21(24)26)15-18(16)23-22(27)25-12-4-2-3-7-19(25)20-8-6-14-28-20/h6,8,10-11,14-15,19H,2-5,7,9,12-13H2,1H3,(H,23,27)
• InChIKey: FXFDNQNSVCYWCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(furan-2-yl)-N-[2-methyl-5-(2-oxopyrrolidin-1-yl)phenyl]azepane-1-carboxamide
• IUPAC传统名: 2-(furan-2-yl)-N-[2-methyl-5-(2-oxopyrrolidin-1-yl)phenyl]azepane-1-carboxamide
• 别名: 2-(2-furyl)-N-[2-methyl-5-(2-oxopyrrolidin-1-yl)phenyl]azepane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.2168665
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.3063853
• LogD (pH = 7.4): 3.3063846
• Log P: 3.3063853
• 摩尔折射率: 108.7232 cm^3
• 极化性: 40.882935 Å^3
• 极化表面积: 65.79 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: 3
• 质子供体: 1
• Log P: 3.18
• LOG S: -4.7
• 极化表面积: 65.79 Å^2
• 可自由旋转的化学键: 3