2-methyl-4-oxo-N-[(1r,4r)-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]-4,5,6,7-tetrahydro-1-benzofuran-3-carboxamide

• ChemBase编号: 738241
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: c1(c2c(oc1C)CCCC2=O)C(=O)N[C@H]1CC[C@H](n2cnnc2)CC1
• Canonical SMILES: O=C(c1c(C)oc2c1C(=O)CCC2)N[C@@H]1CC[C@H](CC1)n1cnnc1
• InChI: InChI=1S/C18H22N4O3/c1-11-16(17-14(23)3-2-4-15(17)25-11)18(24)21-12-5-7-13(8-6-12)22-9-19-20-10-22/h9-10,12-13H,2-8H2,1H3,(H,21,24)/t12-,13-
• InChIKey: SBHGRAMURBJLMN-JOCQHMNTSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-oxo-N-[(1r,4r)-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]-4,5,6,7-tetrahydro-1-benzofuran-3-carboxamide
• IUPAC传统名: 2-methyl-4-oxo-N-[(1r,4r)-4-(1,2,4-triazol-4-yl)cyclohexyl]-6,7-dihydro-5H-1-benzofuran-3-carboxamide
• 别名: 2-methyl-4-oxo-N-[trans-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]-4,5,6,7-tetrahydro-1-benzofuran-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.9796095
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.50820863
• LogD (pH = 7.4): 0.5084674
• Log P: 0.50847083
• 摩尔折射率: 94.5445 cm^3
• 极化性: 34.33083 Å^3
• 极化表面积: 90.02 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: 5
• 质子供体: 1
• Log P: 0.74
• LOG S: -2.33
• 极化表面积: 90.02 Å^2
• 可自由旋转的化学键: 3