N-{[2-(1H-1,3-benzodiazol-1-yl)pyridin-3-yl]methyl}-3,5-dimethyl-4,5-dihydro-1,2-oxazole-5-carboxamide

• ChemBase编号: 600287
• 分子式: C19H19N5O2
• 平均质量: 349.38646
• 单一同位素质量: 349.15387487
• SMILES: n1(c2c(CNC(=O)C3(ON=C(C3)C)C)cccn2)cnc2c1cccc2
• Canonical SMILES: CC1=NOC(C1)(C)C(=O)NCc1cccnc1n1cnc2c1cccc2
• InChI: InChI=1S/C19H19N5O2/c1-13-10-19(2,26-23-13)18(25)21-11-14-6-5-9-20-17(14)24-12-22-15-7-3-4-8-16(15)24/h3-9,12H,10-11H2,1-2H3,(H,21,25)
• InChIKey: BQJLSQNFGHQKMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(1H-1,3-benzodiazol-1-yl)pyridin-3-yl]methyl}-3,5-dimethyl-4,5-dihydro-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-{[2-(1,3-benzodiazol-1-yl)pyridin-3-yl]methyl}-3,5-dimethyl-4H-1,2-oxazole-5-carboxamide
• 别名: N-{[2-(1H-benzimidazol-1-yl)pyridin-3-yl]methyl}-3,5-dimethyl-4,5-dihydroisoxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.6182375
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.088318
• LogD (pH = 7.4): 2.238326
• Log P: 2.2406518
• 摩尔折射率: 106.5745 cm^3
• 极化性: 38.133774 Å^3
• 极化表面积: 81.4 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: 1.89
• LOG S: -3.36
• 极化表面积: 81.4 Å^2
• 可自由旋转的化学键: 4