N-(4-{[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]carbamoyl}-2-methylphenyl)furan-2-carboxamide

• ChemBase编号: 444675
• 分子式: C21H23N3O4
• 平均质量: 381.42502
• 单一同位素质量: 381.16885623
• SMILES: N1(C(=O)CC(C1)CNC(=O)c1cc(c(NC(=O)c2occc2)cc1)C)C1CC1
• Canonical SMILES: O=C1CC(CN1C1CC1)CNC(=O)c1ccc(c(c1)C)NC(=O)c1ccco1
• InChI: InChI=1S/C21H23N3O4/c1-13-9-15(4-7-17(13)23-21(27)18-3-2-8-28-18)20(26)22-11-14-10-19(25)24(12-14)16-5-6-16/h2-4,7-9,14,16H,5-6,10-12H2,1H3,(H,22,26)(H,23,27)
• InChIKey: HVAWYFBOAWBPKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-{[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]carbamoyl}-2-methylphenyl)furan-2-carboxamide
• IUPAC传统名: N-(4-{[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]carbamoyl}-2-methylphenyl)furan-2-carboxamide
• 别名: N-[4-({[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]amino}carbonyl)-2-methylphenyl]-2-furamide

理论计算性质

JChem

• 极化表面积: 91.65 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 11.335914
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3111733
• LogD (pH = 7.4): 1.3111265
• Log P: 1.3111743
• 摩尔折射率: 105.4047 cm^3
• 极化性: 38.935402 Å^3

Provided by Chembridge

• 极化表面积: 91.65 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 2
• Log P: -0.48
• LOG S: -2.88