N-{4-[3-(dimethylamino)pyrrolidine-1-carbonyl]-2-methylphenyl}furan-2-carboxamide

• ChemBase编号: 775444
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: N1(C(=O)c2cc(c(NC(=O)c3occc3)cc2)C)CC(CC1)N(C)C
• Canonical SMILES: CN(C1CCN(C1)C(=O)c1ccc(c(c1)C)NC(=O)c1ccco1)C
• InChI: InChI=1S/C19H23N3O3/c1-13-11-14(19(24)22-9-8-15(12-22)21(2)3)6-7-16(13)20-18(23)17-5-4-10-25-17/h4-7,10-11,15H,8-9,12H2,1-3H3,(H,20,23)
• InChIKey: WSTMWMYVSLQRPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{4-[3-(dimethylamino)pyrrolidine-1-carbonyl]-2-methylphenyl}furan-2-carboxamide
• IUPAC传统名: N-{4-[3-(dimethylamino)pyrrolidine-1-carbonyl]-2-methylphenyl}furan-2-carboxamide
• 别名: N-(4-{[3-(dimethylamino)pyrrolidin-1-yl]carbonyl}-2-methylphenyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 11.329879
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1925498
• LogD (pH = 7.4): 0.47774124
• Log P: 1.9036374
• 摩尔折射率: 98.4811 cm^3
• 极化性: 36.261875 Å^3
• 极化表面积: 65.79 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: 4
• 质子供体: 1
• Log P: 1.13
• LOG S: -2.66
• 极化表面积: 65.79 Å^2
• 可自由旋转的化学键: 4