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

• ChemBase编号: 480197
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: c1(nc2c(n1C)ccc(C(=O)NCc1c(onc1C)C)c2)N1CCOCC1
• Canonical SMILES: O=C(c1ccc2c(c1)nc(n2C)N1CCOCC1)NCc1c(C)noc1C
• InChI: InChI=1S/C19H23N5O3/c1-12-15(13(2)27-22-12)11-20-18(25)14-4-5-17-16(10-14)21-19(23(17)3)24-6-8-26-9-7-24/h4-5,10H,6-9,11H2,1-3H3,(H,20,25)
• InChIKey: CUUUPWODEOVOFM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.794434
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3948618
• LogD (pH = 7.4): 1.5488372
• Log P: 1.5512398
• 摩尔折射率: 102.6125 cm^3
• 极化性: 38.661682 Å^3
• 极化表面积: 85.42 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: 5
• 质子供体: 1
• Log P: 1.16
• LOG S: -2.88
• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 4