3-{[5-(pyridin-2-ylmethyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl]methyl}-2,3-dihydro-1,3-benzoxazol-2-one

• ChemBase编号: 577296
• 分子式: C20H19N5O2
• 平均质量: 361.39716
• 单一同位素质量: 361.15387487
• SMILES: n1(c(=O)oc2c1cccc2)CC1c2c([nH]cn2)CCN1Cc1ncccc1
• Canonical SMILES: O=c1oc2c(n1CC1N(CCc3c1nc[nH]3)Cc1ccccn1)cccc2
• InChI: InChI=1S/C20H19N5O2/c26-20-25(16-6-1-2-7-18(16)27-20)12-17-19-15(22-13-23-19)8-10-24(17)11-14-5-3-4-9-21-14/h1-7,9,13,17H,8,10-12H2,(H,22,23)
• InChIKey: YXHYFBCIGZNZMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[5-(pyridin-2-ylmethyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl]methyl}-2,3-dihydro-1,3-benzoxazol-2-one
• IUPAC传统名: 3-{[5-(pyridin-2-ylmethyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-4-yl]methyl}-1,3-benzoxazol-2-one
• 别名: 3-{[5-(pyridin-2-ylmethyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridin-4-yl]methyl}-1,3-benzoxazol-2(3H)-one

理论计算性质

JChem

• Acid pKa: 12.983976
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6069863
• LogD (pH = 7.4): 1.3810753
• Log P: 1.4332292
• 摩尔折射率: 99.4207 cm^3
• 极化性: 38.33582 Å^3
• 极化表面积: 74.35 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: 0.7
• LOG S: -0.12
• 极化表面积: 79.95 Å^2
• 可自由旋转的化学键: 4