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

• ChemBase编号: 782395
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: n1(c(nnc1)CNC(=O)C1Cc2c(OC1)cccc2)C1CCCCC1
• Canonical SMILES: O=C(C1COc2c(C1)cccc2)NCc1nncn1C1CCCCC1
• InChI: InChI=1S/C19H24N4O2/c24-19(15-10-14-6-4-5-9-17(14)25-12-15)20-11-18-22-21-13-23(18)16-7-2-1-3-8-16/h4-6,9,13,15-16H,1-3,7-8,10-12H2,(H,20,24)
• InChIKey: MHBYLBVQHWQGFM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.1953125
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8369697
• LogD (pH = 7.4): 1.8370796
• Log P: 1.8370817
• 摩尔折射率: 96.2581 cm^3
• 极化性: 36.46519 Å^3
• 极化表面积: 69.04 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: 4
• 质子供体: 1
• Log P: 2.3
• LOG S: -3.65
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 4