4-(1-methyl-6-oxo-1,6-dihydropyridine-3-carbonyl)-5-phenyl-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-2-one

• ChemBase编号: 643322
• 分子式: C22H19N3O3
• 平均质量: 373.40456
• 单一同位素质量: 373.14264148
• SMILES: N1(C(=O)c2cn(c(=O)cc2)C)C(c2c(NC(=O)C1)cccc2)c1ccccc1
• Canonical SMILES: O=C1Nc2ccccc2C(N(C1)C(=O)c1ccc(=O)n(c1)C)c1ccccc1
• InChI: InChI=1S/C22H19N3O3/c1-24-13-16(11-12-20(24)27)22(28)25-14-19(26)23-18-10-6-5-9-17(18)21(25)15-7-3-2-4-8-15/h2-13,21H,14H2,1H3,(H,23,26)
• InChIKey: VPKBENNQRSSCEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-methyl-6-oxo-1,6-dihydropyridine-3-carbonyl)-5-phenyl-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-2-one
• IUPAC传统名: 4-(1-methyl-6-oxopyridine-3-carbonyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
• 别名: 4-[(1-methyl-6-oxo-1,6-dihydropyridin-3-yl)carbonyl]-5-phenyl-1,3,4,5-tetrahydro-2H-1,4-benzodiazepin-2-one

理论计算性质

JChem

• Acid pKa: 12.968368
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7637535
• LogD (pH = 7.4): 1.7637529
• Log P: 1.763754
• 摩尔折射率: 107.7561 cm^3
• 极化性: 40.003464 Å^3
• 极化表面积: 69.72 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: 1
• Log P: 1.78
• LOG S: -3.44
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 2