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

• ChemBase编号: 788201
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c1(nc2c(n1C)ccc(C(=O)NCCc1ccncc1)c2)N1CCOCC1
• Canonical SMILES: O=C(c1ccc2c(c1)nc(n2C)N1CCOCC1)NCCc1ccncc1
• InChI: InChI=1S/C20H23N5O2/c1-24-18-3-2-16(19(26)22-9-6-15-4-7-21-8-5-15)14-17(18)23-20(24)25-10-12-27-13-11-25/h2-5,7-8,14H,6,9-13H2,1H3,(H,22,26)
• InChIKey: NMDJELQBWHOLCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-2-(morpholin-4-yl)-N-[2-(pyridin-4-yl)ethyl]-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: 1-methyl-2-(morpholin-4-yl)-N-[2-(pyridin-4-yl)ethyl]-1,3-benzodiazole-5-carboxamide
• 别名: 1-methyl-2-(4-morpholinyl)-N-[2-(4-pyridinyl)ethyl]-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.669872
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6531446
• LogD (pH = 7.4): 1.9225953
• Log P: 1.9267517
• 摩尔折射率: 104.0274 cm^3
• 极化性: 40.07726 Å^3
• 极化表面积: 72.28 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: 4
• 质子供体: 1
• Log P: 0.82
• LOG S: -1.26
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 5