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

• ChemBase编号: 667294
• 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)NCc1onc(c1)CC)c2)N1CCOCC1
• Canonical SMILES: CCc1noc(c1)CNC(=O)c1ccc2c(c1)nc(n2C)N1CCOCC1
• InChI: InChI=1S/C19H23N5O3/c1-3-14-11-15(27-22-14)12-20-18(25)13-4-5-17-16(10-13)21-19(23(17)2)24-6-8-26-9-7-24/h4-5,10-11H,3,6-9,12H2,1-2H3,(H,20,25)
• InChIKey: XAXKXWARGUOBOE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.320419
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8162575
• LogD (pH = 7.4): 1.9698204
• Log P: 1.9722155
• 摩尔折射率: 101.9672 cm^3
• 极化性: 38.7378 Å^3
• 极化表面积: 85.42 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: 5
• 质子供体: 1
• Log P: 1.24
• LOG S: -2.95
• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 5