N-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)-4-(2-oxopyrrolidin-1-yl)benzamide

• ChemBase编号: 754478
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: n1(c(ncc1)C)CC1(CC1)CNC(=O)c1ccc(N2C(=O)CCC2)cc1
• Canonical SMILES: O=C1CCCN1c1ccc(cc1)C(=O)NCC1(CC1)Cn1ccnc1C
• InChI: InChI=1S/C20H24N4O2/c1-15-21-10-12-23(15)14-20(8-9-20)13-22-19(26)16-4-6-17(7-5-16)24-11-2-3-18(24)25/h4-7,10,12H,2-3,8-9,11,13-14H2,1H3,(H,22,26)
• InChIKey: SMAGCGVSBKYPIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)-4-(2-oxopyrrolidin-1-yl)benzamide
• IUPAC传统名: N-({1-[(2-methylimidazol-1-yl)methyl]cyclopropyl}methyl)-4-(2-oxopyrrolidin-1-yl)benzamide
• 别名: N-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)-4-(2-oxopyrrolidin-1-yl)benzamide

理论计算性质

JChem

• Acid pKa: 14.855621
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.038111567
• LogD (pH = 7.4): 0.730884
• Log P: 0.9742422
• 摩尔折射率: 99.111 cm^3
• 极化性: 37.65148 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.66
• LOG S: -2.33
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6