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

• ChemBase编号: 645063
• 分子式: C20H19N5O2
• 平均质量: 361.39716
• 单一同位素质量: 361.15387487
• SMILES: c1(=O)n(c2c(o1)cccc2)CCN1C(c2c([nH]cn2)CC1)c1ccncc1
• Canonical SMILES: O=c1oc2c(n1CCN1CCc3c(C1c1ccncc1)nc[nH]3)cccc2
• InChI: InChI=1S/C20H19N5O2/c26-20-25(16-3-1-2-4-17(16)27-20)12-11-24-10-7-15-18(23-13-22-15)19(24)14-5-8-21-9-6-14/h1-6,8-9,13,19H,7,10-12H2,(H,22,23)
• InChIKey: DQYGICQNDSYUAV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.939141
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.407527
• LogD (pH = 7.4): 1.2929034
• Log P: 1.3517573
• 摩尔折射率: 99.9429 cm^3
• 极化性: 38.333107 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: 0.92
• LOG S: -0.31
• 极化表面积: 79.95 Å^2
• 可自由旋转的化学键: 4