4-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)-5-phenyl-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-2-one

• ChemBase编号: 741254
• 分子式: C22H21N3O3
• 平均质量: 375.42044
• 单一同位素质量: 375.15829155
• SMILES: c1(C(=O)N2C(c3c(NC(=O)C2)cccc3)c2ccccc2)c(nc(o1)CC)C
• Canonical SMILES: CCc1nc(c(o1)C(=O)N1CC(=O)Nc2c(C1c1ccccc1)cccc2)C
• InChI: InChI=1S/C22H21N3O3/c1-3-19-23-14(2)21(28-19)22(27)25-13-18(26)24-17-12-8-7-11-16(17)20(25)15-9-5-4-6-10-15/h4-12,20H,3,13H2,1-2H3,(H,24,26)
• InChIKey: SOYDIGYANLMMLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)-5-phenyl-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-2-one
• IUPAC传统名: 4-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
• 别名: 4-[(2-ethyl-4-methyl-1,3-oxazol-5-yl)carbonyl]-5-phenyl-1,3,4,5-tetrahydro-2H-1,4-benzodiazepin-2-one

理论计算性质

JChem

• Acid pKa: 12.968227
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5358536
• LogD (pH = 7.4): 2.5358531
• Log P: 2.535854
• 摩尔折射率: 106.3751 cm^3
• 极化性: 39.69965 Å^3
• 极化表面积: 75.44 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: 4
• 质子供体: 1
• Log P: 2.81
• LOG S: -4.33
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 3