N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase编号: 434121
• 分子式: C14H16N4O2
• 平均质量: 272.30244
• 单一同位素质量: 272.12732577
• SMILES: n1c(n[nH]c1C)CNC(=O)C1Cc2c(OC1)cccc2
• Canonical SMILES: O=C(C1COc2c(C1)cccc2)NCc1n[nH]c(n1)C
• InChI: InChI=1S/C14H16N4O2/c1-9-16-13(18-17-9)7-15-14(19)11-6-10-4-2-3-5-12(10)20-8-11/h2-5,11H,6-8H2,1H3,(H,15,19)(H,16,17,18)
• InChIKey: JZRQOWLOVPYRJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]chromane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.045186
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1496838
• LogD (pH = 7.4): 1.1406916
• Log P: 1.1501408
• 摩尔折射率: 74.6621 cm^3
• 极化性: 27.99633 Å^3
• 极化表面积: 79.9 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: 2
• Log P: 0.38
• LOG S: -1.51
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 3