5-(2-chlorophenyl)-N-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]furan-2-carboxamide

• ChemBase编号: 781806
• 分子式: C18H21ClN2O3
• 平均质量: 348.82394
• 单一同位素质量: 348.12407022
• SMILES: c1(oc(C(=O)N[C@@H]2[C@H](CN(C2)C)OCC)cc1)c1c(Cl)cccc1
• Canonical SMILES: CCO[C@H]1CN(C[C@@H]1NC(=O)c1ccc(o1)c1ccccc1Cl)C
• InChI: InChI=1S/C18H21ClN2O3/c1-3-23-17-11-21(2)10-14(17)20-18(22)16-9-8-15(24-16)12-6-4-5-7-13(12)19/h4-9,14,17H,3,10-11H2,1-2H3,(H,20,22)/t14-,17-/m0/s1
• InChIKey: OVDJPAOJDFATAH-YOEHRIQHSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-chlorophenyl)-N-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]furan-2-carboxamide
• IUPAC传统名: 5-(2-chlorophenyl)-N-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]furan-2-carboxamide
• 别名: 5-(2-chlorophenyl)-N-[(3S*,4S*)-4-ethoxy-1-methyl-3-pyrrolidinyl]-2-furamide

理论计算性质

JChem

• Acid pKa: 14.528627
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.75040865
• LogD (pH = 7.4): 2.298603
• Log P: 2.555566
• 摩尔折射率: 93.4251 cm^3
• 极化性: 37.245224 Å^3
• 极化表面积: 54.71 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: 4
• 质子供体: 1
• Log P: 2.54
• LOG S: -3.91
• 极化表面积: 54.71 Å^2
• 可自由旋转的化学键: 5