2-(5-{[2-(6-chloro-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl)pyridine

• ChemBase编号: 638257
• 分子式: C23H20ClN5O3
• 平均质量: 449.8896
• 单一同位素质量: 449.12546721
• SMILES: c1(nc(c(o1)C)CN1C(c2c(nc[nH]2)CC1)c1ncccc1)c1c(cc2c(c1)OCO2)Cl
• Canonical SMILES: Cc1oc(nc1CN1CCc2c(C1c1ccccn1)[nH]cn2)c1cc2OCOc2cc1Cl
• InChI: InChI=1S/C23H20ClN5O3/c1-13-18(28-23(32-13)14-8-19-20(9-15(14)24)31-12-30-19)10-29-7-5-16-21(27-11-26-16)22(29)17-4-2-3-6-25-17/h2-4,6,8-9,11,22H,5,7,10,12H2,1H3,(H,26,27)
• InChIKey: MOWCNJUHVCBFFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-{[2-(6-chloro-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl)pyridine
• IUPAC传统名: 2-(5-{[2-(6-chloro-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-3H,4H,6H,7H-imidazo[4,5-c]pyridin-4-yl)pyridine
• 别名: 5-{[2-(6-chloro-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-(2-pyridinyl)-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 13.517748
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.0921724
• LogD (pH = 7.4): 2.756301
• Log P: 2.7855606
• 摩尔折射率: 127.4664 cm^3
• 极化性: 45.905693 Å^3
• 极化表面积: 89.3 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: 7
• 质子供体: 1
• Log P: 1.81
• LOG S: -4.11
• 极化表面积: 89.3 Å^2
• 可自由旋转的化学键: 4