N-(1-ethyl-5-oxopyrrolidin-3-yl)-1-methyl-2-(morpholin-4-yl)-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 740357
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: c1(nc2c(n1C)ccc(C(=O)NC1CC(=O)N(C1)CC)c2)N1CCOCC1
• Canonical SMILES: CCN1CC(CC1=O)NC(=O)c1ccc2c(c1)nc(n2C)N1CCOCC1
• InChI: InChI=1S/C19H25N5O3/c1-3-23-12-14(11-17(23)25)20-18(26)13-4-5-16-15(10-13)21-19(22(16)2)24-6-8-27-9-7-24/h4-5,10,14H,3,6-9,11-12H2,1-2H3,(H,20,26)
• InChIKey: QGFDDBPUTMHYBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-ethyl-5-oxopyrrolidin-3-yl)-1-methyl-2-(morpholin-4-yl)-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: N-(1-ethyl-5-oxopyrrolidin-3-yl)-1-methyl-2-(morpholin-4-yl)-1,3-benzodiazole-5-carboxamide
• 别名: N-(1-ethyl-5-oxo-3-pyrrolidinyl)-1-methyl-2-(4-morpholinyl)-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.740265
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.57546175
• LogD (pH = 7.4): 0.72934437
• Log P: 0.7317455
• 摩尔折射率: 101.6661 cm^3
• 极化性: 39.246967 Å^3
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.05
• LOG S: -3.26
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 4