4-[4-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl)-1,2,3,6-tetrahydropyridine-1-carbonyl]-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase编号: 680274
• 分子式: C22H20N4O3
• 平均质量: 388.4192
• 单一同位素质量: 388.15354052
• SMILES: c1(=O)n(C2=CCN(C(=O)C3c4c(NC(=O)C3)cccc4)CC2)c2c([nH]1)cccc2
• Canonical SMILES: O=C1Nc2ccccc2C(C1)C(=O)N1CCC(=CC1)n1c(=O)[nH]c2c1cccc2
• InChI: InChI=1S/C22H20N4O3/c27-20-13-16(15-5-1-2-6-17(15)23-20)21(28)25-11-9-14(10-12-25)26-19-8-4-3-7-18(19)24-22(26)29/h1-9,16H,10-13H2,(H,23,27)(H,24,29)
• InChIKey: WEXHLZJSGHYTCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl)-1,2,3,6-tetrahydropyridine-1-carbonyl]-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC传统名: 4-[4-(2-oxo-3H-1,3-benzodiazol-1-yl)-3,6-dihydro-2H-pyridine-1-carbonyl]-3,4-dihydro-1H-quinolin-2-one
• 别名: 4-{[4-(2-oxo-2,3-dihydro-1H-benzimidazol-1-yl)-3,6-dihydro-1(2H)-pyridinyl]carbonyl}-3,4-dihydro-2(1H)-quinolinone

理论计算性质

JChem

• Acid pKa: 12.6744
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3032631
• LogD (pH = 7.4): 1.3032609
• Log P: 1.3032632
• 摩尔折射率: 111.9981 cm^3
• 极化性: 40.64169 Å^3
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.55
• LOG S: -4.65
• 极化表面积: 87.2 Å^2
• 可自由旋转的化学键: 2