N-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)methyl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanamide

• ChemBase编号: 620600
• 分子式: C21H21N5O3
• 平均质量: 391.42314
• 单一同位素质量: 391.16443956
• SMILES: c1(=O)n(c2c(n1C)ccc(c2)CNC(=O)CCc1nc(no1)c1ccccc1)C
• Canonical SMILES: O=C(NCc1ccc2c(c1)n(C)c(=O)n2C)CCc1onc(n1)c1ccccc1
• InChI: InChI=1S/C21H21N5O3/c1-25-16-9-8-14(12-17(16)26(2)21(25)28)13-22-18(27)10-11-19-23-20(24-29-19)15-6-4-3-5-7-15/h3-9,12H,10-11,13H2,1-2H3,(H,22,27)
• InChIKey: XZOFFILTORPTAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)methyl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanamide
• IUPAC传统名: N-[(1,3-dimethyl-2-oxo-1,3-benzodiazol-5-yl)methyl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanamide
• 别名: N-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)methyl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanamide

理论计算性质

JChem

• Acid pKa: 14.9897175
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1002612
• LogD (pH = 7.4): 3.1002612
• Log P: 3.1002612
• 摩尔折射率: 118.9193 cm^3
• 极化性: 41.00511 Å^3
• 极化表面积: 91.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.35
• LOG S: -4.06
• 极化表面积: 94.95 Å^2
• 可自由旋转的化学键: 6