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

• ChemBase编号: 516229
• 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)N(C(c1nocc1)C)C)c2)N1CCOCC1
• Canonical SMILES: CN(C(=O)c1ccc2c(c1)nc(n2C)N1CCOCC1)C(c1nocc1)C
• InChI: InChI=1S/C19H23N5O3/c1-13(15-6-9-27-21-15)22(2)18(25)14-4-5-17-16(12-14)20-19(23(17)3)24-7-10-26-11-8-24/h4-6,9,12-13H,7-8,10-11H2,1-3H3
• InChIKey: IBDHWSCMKQAFSI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9429892
• LogD (pH = 7.4): 2.0919125
• Log P: 2.0942206
• 摩尔折射率: 101.7397 cm^3
• 极化性: 38.815968 Å^3
• 极化表面积: 76.63 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: 0
• Log P: -0.14
• LOG S: -3.08
• 极化表面积: 76.63 Å^2
• 可自由旋转的化学键: 4