N,N-diethyl-1-[(1s,4s)-4-(2,3-dihydro-1-benzofuran-2-amido)cyclohexyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 363540
• 分子式: C22H29N5O3
• 平均质量: 411.49736
• 单一同位素质量: 411.22703981
• SMILES: c1(nnn(c1)[C@@H]1CC[C@H](NC(=O)C2Oc3c(C2)cccc3)CC1)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1nnn(c1)[C@@H]1CC[C@@H](CC1)NC(=O)C1Cc2c(O1)cccc2)CC
• InChI: InChI=1S/C22H29N5O3/c1-3-26(4-2)22(29)18-14-27(25-24-18)17-11-9-16(10-12-17)23-21(28)20-13-15-7-5-6-8-19(15)30-20/h5-8,14,16-17,20H,3-4,9-13H2,1-2H3,(H,23,28)/t16-,17+,20?
• InChIKey: NUXQRZVKGWROPX-XEWABKELSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-1-[(1s,4s)-4-(2,3-dihydro-1-benzofuran-2-amido)cyclohexyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N,N-diethyl-1-[(1s,4s)-4-(2,3-dihydro-1-benzofuran-2-amido)cyclohexyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-{cis-4-[(2,3-dihydro-1-benzofuran-2-ylcarbonyl)amino]cyclohexyl}-N,N-diethyl-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.371875
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3109539
• LogD (pH = 7.4): 2.3109539
• Log P: 2.3109539
• 摩尔折射率: 124.1174 cm^3
• 极化性: 43.014984 Å^3
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.52
• LOG S: -4.52
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 4