N,N-diethyl-1-[(1s,4s)-4-(5-phenoxyfuran-2-amido)cyclohexyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 333292
• 分子式: C24H29N5O4
• 平均质量: 451.51816
• 单一同位素质量: 451.22195443
• SMILES: c1(nnn(c1)[C@H]1CC[C@@H](NC(=O)c2oc(cc2)Oc2ccccc2)CC1)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1nnn(c1)[C@@H]1CC[C@@H](CC1)NC(=O)c1ccc(o1)Oc1ccccc1)CC
• InChI: InChI=1S/C24H29N5O4/c1-3-28(4-2)24(31)20-16-29(27-26-20)18-12-10-17(11-13-18)25-23(30)21-14-15-22(33-21)32-19-8-6-5-7-9-19/h5-9,14-18H,3-4,10-13H2,1-2H3,(H,25,30)/t17-,18+
• InChIKey: VVVOARCLIGFTBW-HDICACEKSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-1-[(1s,4s)-4-(5-phenoxyfuran-2-amido)cyclohexyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N,N-diethyl-1-[(1s,4s)-4-(5-phenoxyfuran-2-amido)cyclohexyl]-1,2,3-triazole-4-carboxamide
• 别名: N,N-diethyl-1-{cis-4-[(5-phenoxy-2-furoyl)amino]cyclohexyl}-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.982123
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0462046
• LogD (pH = 7.4): 3.0462046
• Log P: 3.0462048
• 摩尔折射率: 133.6559 cm^3
• 极化性: 46.3907 Å^3
• 极化表面积: 102.49 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 4.23
• LOG S: -5.44
• 极化表面积: 102.49 Å^2
• 可自由旋转的化学键: 6