1-(2H-1,3-benzodioxol-4-ylmethyl)-N-[4-(2-methyl-1H-imidazol-1-yl)phenyl]pyrrolidine-2-carboxamide

• ChemBase编号: 388349
• 分子式: C23H24N4O3
• 平均质量: 404.46166
• 单一同位素质量: 404.18484065
• SMILES: n1(c(ncc1)C)c1ccc(NC(=O)C2N(Cc3c4OCOc4ccc3)CCC2)cc1
• Canonical SMILES: O=C(C1CCCN1Cc1cccc2c1OCO2)Nc1ccc(cc1)n1ccnc1C
• InChI: InChI=1S/C23H24N4O3/c1-16-24-11-13-27(16)19-9-7-18(8-10-19)25-23(28)20-5-3-12-26(20)14-17-4-2-6-21-22(17)30-15-29-21/h2,4,6-11,13,20H,3,5,12,14-15H2,1H3,(H,25,28)
• InChIKey: UHXAYMCVAMVHKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2H-1,3-benzodioxol-4-ylmethyl)-N-[4-(2-methyl-1H-imidazol-1-yl)phenyl]pyrrolidine-2-carboxamide
• IUPAC传统名: 1-(2H-1,3-benzodioxol-4-ylmethyl)-N-[4-(2-methylimidazol-1-yl)phenyl]pyrrolidine-2-carboxamide
• 别名: 1-(1,3-benzodioxol-4-ylmethyl)-N-[4-(2-methyl-1H-imidazol-1-yl)phenyl]prolinamide

理论计算性质

JChem

• Acid pKa: 14.551133
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5943823
• LogD (pH = 7.4): 2.7021315
• Log P: 2.9541442
• 摩尔折射率: 124.4049 cm^3
• 极化性: 44.27321 Å^3
• 极化表面积: 68.62 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: 6
• 质子供体: 1
• Log P: 3.41
• LOG S: -3.97
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 5