N-[(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]-3-[2-(furan-2-ylmethyl)-5-oxopyrrolidin-2-yl]-N-methylpropanamide

• ChemBase编号: 339529
• 分子式: C23H28N4O3
• 平均质量: 408.49342
• 单一同位素质量: 408.21614078
• SMILES: n1c([nH]c2c1cc(c(c2)C)C)CN(C(=O)CCC1(NC(=O)CC1)Cc1occc1)C
• Canonical SMILES: O=C1CCC(N1)(CCC(=O)N(Cc1[nH]c2c(n1)cc(c(c2)C)C)C)Cc1ccco1
• InChI: InChI=1S/C23H28N4O3/c1-15-11-18-19(12-16(15)2)25-20(24-18)14-27(3)22(29)7-9-23(8-6-21(28)26-23)13-17-5-4-10-30-17/h4-5,10-12H,6-9,13-14H2,1-3H3,(H,24,25)(H,26,28)
• InChIKey: XRNNCEREXVKSCX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.943555
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6275747
• LogD (pH = 7.4): 1.9955355
• Log P: 2.0034132
• 摩尔折射率: 113.7737 cm^3
• 极化性: 44.726532 Å^3
• 极化表面积: 91.23 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.28
• LOG S: -3.27
• 极化表面积: 91.23 Å^2
• 可自由旋转的化学键: 7