N-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase编号: 841797
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: n1(c(nnc1)CNC(=O)C1Cc2c(OC1)c(OC)ccc2)C1CCCCC1
• Canonical SMILES: COc1cccc2c1OCC(C2)C(=O)NCc1nncn1C1CCCCC1
• InChI: InChI=1S/C20H26N4O3/c1-26-17-9-5-6-14-10-15(12-27-19(14)17)20(25)21-11-18-23-22-13-24(18)16-7-3-2-4-8-16/h5-6,9,13,15-16H,2-4,7-8,10-12H2,1H3,(H,21,25)
• InChIKey: RFSUVPXAGNFXSH-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]-8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: N-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-8-methoxy-3-chromanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.066376
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6792985
• LogD (pH = 7.4): 1.6794081
• Log P: 1.6794103
• 摩尔折射率: 102.7213 cm^3
• 极化性: 38.998432 Å^3
• 极化表面积: 78.27 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: 5
• 质子供体: 1
• Log P: 2.13
• LOG S: -3.72
• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 5