1-{1-[2-(1H-imidazol-2-yl)benzoyl]-1,2,3,6-tetrahydropyridin-4-yl}-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase编号: 557207
• 分子式: C22H19N5O2
• 平均质量: 385.41856
• 单一同位素质量: 385.15387487
• SMILES: c1(=O)n(C2=CCN(C(=O)c3c(c4ncc[nH]4)cccc3)CC2)c2c([nH]1)cccc2
• Canonical SMILES: O=C(c1ccccc1c1ncc[nH]1)N1CCC(=CC1)n1c(=O)[nH]c2c1cccc2
• InChI: InChI=1S/C22H19N5O2/c28-21(17-6-2-1-5-16(17)20-23-11-12-24-20)26-13-9-15(10-14-26)27-19-8-4-3-7-18(19)25-22(27)29/h1-9,11-12H,10,13-14H2,(H,23,24)(H,25,29)
• InChIKey: IXCYQANGPNZKCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[2-(1H-imidazol-2-yl)benzoyl]-1,2,3,6-tetrahydropyridin-4-yl}-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC传统名: 1-{1-[2-(1H-imidazol-2-yl)benzoyl]-3,6-dihydro-2H-pyridin-4-yl}-3H-1,3-benzodiazol-2-one
• 别名: 1-{1-[2-(1H-imidazol-2-yl)benzoyl]-1,2,3,6-tetrahydro-4-pyridinyl}-1,3-dihydro-2H-benzimidazol-2-one

理论计算性质

JChem

• Acid pKa: 12.197569
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5354757
• LogD (pH = 7.4): 2.0820923
• Log P: 2.1010287
• 摩尔折射率: 122.9429 cm^3
• 极化性: 41.504227 Å^3
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.56
• LOG S: -5.51
• 极化表面积: 86.78 Å^2
• 可自由旋转的化学键: 3