3-[3-(dimethylamino)pyrrolidine-1-carbonyl]-N-(furan-3-ylmethyl)benzene-1-sulfonamide

• ChemBase编号: 770982
• 分子式: C18H23N3O4S
• 平均质量: 377.45792
• 单一同位素质量: 377.14092723
• SMILES: S(=O)(=O)(c1cc(C(=O)N2CC(CC2)N(C)C)ccc1)NCc1cocc1
• Canonical SMILES: CN(C1CCN(C1)C(=O)c1cccc(c1)S(=O)(=O)NCc1ccoc1)C
• InChI: InChI=1S/C18H23N3O4S/c1-20(2)16-6-8-21(12-16)18(22)15-4-3-5-17(10-15)26(23,24)19-11-14-7-9-25-13-14/h3-5,7,9-10,13,16,19H,6,8,11-12H2,1-2H3
• InChIKey: JVKCZVKNVPKTOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(dimethylamino)pyrrolidine-1-carbonyl]-N-(furan-3-ylmethyl)benzene-1-sulfonamide
• IUPAC传统名: 3-[3-(dimethylamino)pyrrolidine-1-carbonyl]-N-(furan-3-ylmethyl)benzenesulfonamide
• 别名: 3-{[3-(dimethylamino)pyrrolidin-1-yl]carbonyl}-N-(3-furylmethyl)benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.903605
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1626568
• LogD (pH = 7.4): -0.49295738
• Log P: 0.66813695
• 摩尔折射率: 99.6961 cm^3
• 极化性: 38.617622 Å^3
• 极化表面积: 82.86 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: 5
• 质子供体: 1
• Log P: 0.18
• LOG S: -3.42
• 极化表面积: 82.86 Å^2
• 可自由旋转的化学键: 5