N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-2-(3-methyl-5-oxo-1-phenyl-4,5-dihydro-1H-1,2,4-triazol-4-yl)acetamide

• ChemBase编号: 353768
• 分子式: C21H22N4O3
• 平均质量: 378.42438
• 单一同位素质量: 378.16919058
• SMILES: n1(c(=O)n(nc1C)c1ccccc1)CC(=O)NCC1c2c(CCO1)cccc2
• Canonical SMILES: O=C(Cn1c(C)nn(c1=O)c1ccccc1)NCC1OCCc2c1cccc2
• InChI: InChI=1S/C21H22N4O3/c1-15-23-25(17-8-3-2-4-9-17)21(27)24(15)14-20(26)22-13-19-18-10-6-5-7-16(18)11-12-28-19/h2-10,19H,11-14H2,1H3,(H,22,26)
• InChIKey: IYVNAHWGRFIBGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-2-(3-methyl-5-oxo-1-phenyl-4,5-dihydro-1H-1,2,4-triazol-4-yl)acetamide
• IUPAC传统名: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-2-(3-methyl-5-oxo-1-phenyl-1,2,4-triazol-4-yl)acetamide
• 别名: N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-2-(3-methyl-5-oxo-1-phenyl-1,5-dihydro-4H-1,2,4-triazol-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.089514
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.217322
• LogD (pH = 7.4): 2.217322
• Log P: 2.217322
• 摩尔折射率: 104.176 cm^3
• 极化性: 39.91691 Å^3
• 极化表面积: 74.24 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.35
• LOG S: -3.97
• 极化表面积: 78.15 Å^2
• 可自由旋转的化学键: 5