N-[(1S,6R)-6-carbamoylcyclohex-3-en-1-yl]-5-(2-chlorophenyl)-2-methylfuran-3-carboxamide

• ChemBase编号: 459859
• 分子式: C19H19ClN2O3
• 平均质量: 358.81876
• 单一同位素质量: 358.10842016
• SMILES: c1(cc(oc1C)c1c(Cl)cccc1)C(=O)N[C@@H]1[C@H](C(=O)N)CC=CC1
• Canonical SMILES: NC(=O)[C@@H]1CC=CC[C@@H]1NC(=O)c1cc(oc1C)c1ccccc1Cl
• InChI: InChI=1S/C19H19ClN2O3/c1-11-14(10-17(25-11)12-6-2-4-8-15(12)20)19(24)22-16-9-5-3-7-13(16)18(21)23/h2-6,8,10,13,16H,7,9H2,1H3,(H2,21,23)(H,22,24)/t13-,16+/m1/s1
• InChIKey: SPQUFKSSKOJKQK-CJNGLKHVSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,6R)-6-carbamoylcyclohex-3-en-1-yl]-5-(2-chlorophenyl)-2-methylfuran-3-carboxamide
• IUPAC传统名: N-[(1S,6R)-6-carbamoylcyclohex-3-en-1-yl]-5-(2-chlorophenyl)-2-methylfuran-3-carboxamide
• 别名: N-[(1S*,6R*)-6-(aminocarbonyl)cyclohex-3-en-1-yl]-5-(2-chlorophenyl)-2-methyl-3-furamide

理论计算性质

JChem

• Acid pKa: 14.736199
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.5676982
• LogD (pH = 7.4): 2.5676985
• Log P: 2.5676985
• 摩尔折射率: 97.5536 cm^3
• 极化性: 37.75756 Å^3
• 极化表面积: 85.33 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: 3
• 质子供体: 2
• Log P: 2.9
• LOG S: -4.29
• 极化表面积: 85.33 Å^2
• 可自由旋转的化学键: 4