N-{[2-(1H-1,2,4-triazol-1-yl)pyridin-3-yl]methyl}-3,4-dihydro-2H-1-benzopyran-6-carboxamide

• ChemBase编号: 319244
• 分子式: C18H17N5O2
• 平均质量: 335.35988
• 单一同位素质量: 335.13822481
• SMILES: n1(c2c(CNC(=O)c3cc4c(OCCC4)cc3)cccn2)ncnc1
• Canonical SMILES: O=C(c1ccc2c(c1)CCCO2)NCc1cccnc1n1cncn1
• InChI: InChI=1S/C18H17N5O2/c24-18(14-5-6-16-13(9-14)4-2-8-25-16)21-10-15-3-1-7-20-17(15)23-12-19-11-22-23/h1,3,5-7,9,11-12H,2,4,8,10H2,(H,21,24)
• InChIKey: IVERPALMDDUPHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(1H-1,2,4-triazol-1-yl)pyridin-3-yl]methyl}-3,4-dihydro-2H-1-benzopyran-6-carboxamide
• IUPAC传统名: N-{[2-(1,2,4-triazol-1-yl)pyridin-3-yl]methyl}-3,4-dihydro-2H-1-benzopyran-6-carboxamide
• 别名: N-{[2-(1H-1,2,4-triazol-1-yl)pyridin-3-yl]methyl}chromane-6-carboxamide

理论计算性质

JChem

• Acid pKa: 15.010186
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.874816
• LogD (pH = 7.4): 1.874904
• Log P: 1.8749051
• 摩尔折射率: 94.7119 cm^3
• 极化性: 34.634563 Å^3
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.74
• LOG S: -3.13
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 4