3-[2-(furan-2-ylmethyl)-5-oxopyrrolidin-2-yl]-N-[2-(6-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]propanamide

• ChemBase编号: 852646
• 分子式: C22H26N4O4
• 平均质量: 410.46624
• 单一同位素质量: 410.19540533
• SMILES: n1c([nH]c2c1ccc(c2)OC)CCNC(=O)CCC1(NC(=O)CC1)Cc1occc1
• Canonical SMILES: COc1ccc2c(c1)[nH]c(n2)CCNC(=O)CCC1(CCC(=O)N1)Cc1ccco1
• InChI: InChI=1S/C22H26N4O4/c1-29-15-4-5-17-18(13-15)25-19(24-17)8-11-23-20(27)6-9-22(10-7-21(28)26-22)14-16-3-2-12-30-16/h2-5,12-13H,6-11,14H2,1H3,(H,23,27)(H,24,25)(H,26,28)
• InChIKey: UKCVUTOQXRRIPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(furan-2-ylmethyl)-5-oxopyrrolidin-2-yl]-N-[2-(6-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]propanamide
• IUPAC传统名: 3-[2-(furan-2-ylmethyl)-5-oxopyrrolidin-2-yl]-N-[2-(5-methoxy-3H-1,3-benzodiazol-2-yl)ethyl]propanamide
• 别名: 3-[2-(2-furylmethyl)-5-oxo-2-pyrrolidinyl]-N-[2-(6-methoxy-1H-benzimidazol-2-yl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 11.741439
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.4711179
• LogD (pH = 7.4): 0.8248239
• Log P: 0.83223593
• 摩尔折射率: 109.9572 cm^3
• 极化性: 43.728043 Å^3
• 极化表面积: 109.25 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.42
• LOG S: -2.56
• 极化表面积: 109.25 Å^2
• 可自由旋转的化学键: 8