3-[2-(2H-1,3-benzodioxol-5-ylmethyl)-5-oxopyrrolidin-2-yl]-N-[2-(1-methyl-1H-1,3-benzodiazol-2-yl)ethyl]propanamide

• ChemBase编号: 752386
• 分子式: C25H28N4O4
• 平均质量: 448.51422
• 单一同位素质量: 448.2110554
• SMILES: c1(nc2c(n1C)cccc2)CCNC(=O)CCC1(NC(=O)CC1)Cc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(CCC1(CCC(=O)N1)Cc1ccc2c(c1)OCO2)NCCc1nc2c(n1C)cccc2
• InChI: InChI=1S/C25H28N4O4/c1-29-19-5-3-2-4-18(19)27-22(29)10-13-26-23(30)8-11-25(12-9-24(31)28-25)15-17-6-7-20-21(14-17)33-16-32-20/h2-7,14H,8-13,15-16H2,1H3,(H,26,30)(H,28,31)
• InChIKey: ZVRADGLCVHTJPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(2H-1,3-benzodioxol-5-ylmethyl)-5-oxopyrrolidin-2-yl]-N-[2-(1-methyl-1H-1,3-benzodiazol-2-yl)ethyl]propanamide
• IUPAC传统名: 3-[2-(2H-1,3-benzodioxol-5-ylmethyl)-5-oxopyrrolidin-2-yl]-N-[2-(1-methyl-1,3-benzodiazol-2-yl)ethyl]propanamide
• 别名: 3-[2-(1,3-benzodioxol-5-ylmethyl)-5-oxo-2-pyrrolidinyl]-N-[2-(1-methyl-1H-benzimidazol-2-yl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.851957
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8300393
• LogD (pH = 7.4): 2.0025103
• Log P: 2.0052714
• 摩尔折射率: 121.6563 cm^3
• 极化性: 48.564316 Å^3
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.52
• LOG S: -3.38
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 8