3-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl)-N-{[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}propanamide

• ChemBase编号: 433133
• 分子式: C19H17N5O3
• 平均质量: 363.36998
• 单一同位素质量: 363.13313943
• SMILES: c1(=O)n(c2c([nH]1)cccc2)CCC(=O)NCc1cc(no1)c1ncccc1
• Canonical SMILES: O=C(CCn1c(=O)[nH]c2c1cccc2)NCc1onc(c1)c1ccccn1
• InChI: InChI=1S/C19H17N5O3/c25-18(8-10-24-17-7-2-1-6-15(17)22-19(24)26)21-12-13-11-16(23-27-13)14-5-3-4-9-20-14/h1-7,9,11H,8,10,12H2,(H,21,25)(H,22,26)
• InChIKey: OIQGJCXLMQHWNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl)-N-{[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}propanamide
• IUPAC传统名: 3-(2-oxo-3H-1,3-benzodiazol-1-yl)-N-{[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}propanamide
• 别名: 3-(2-oxo-2,3-dihydro-1H-benzimidazol-1-yl)-N-[(3-pyridin-2-ylisoxazol-5-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 12.77398
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5324028
• LogD (pH = 7.4): 1.5324097
• Log P: 1.5324115
• 摩尔折射率: 98.781 cm^3
• 极化性: 37.981438 Å^3
• 极化表面积: 100.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.19
• LOG S: -3.0
• 极化表面积: 105.81 Å^2
• 可自由旋转的化学键: 6