3-(azetidine-1-carbonyl)-N-[1-(4-fluorophenyl)ethyl]-N-methylbenzene-1-sulfonamide

• ChemBase编号: 361571
• 分子式: C19H21FN2O3S
• 平均质量: 376.4450432
• 单一同位素质量: 376.12569176
• SMILES: S(=O)(=O)(N(C(c1ccc(cc1)F)C)C)c1cc(C(=O)N2CCC2)ccc1
• Canonical SMILES: Fc1ccc(cc1)C(N(S(=O)(=O)c1cccc(c1)C(=O)N1CCC1)C)C
• InChI: InChI=1S/C19H21FN2O3S/c1-14(15-7-9-17(20)10-8-15)21(2)26(24,25)18-6-3-5-16(13-18)19(23)22-11-4-12-22/h3,5-10,13-14H,4,11-12H2,1-2H3
• InChIKey: QVUAKZJWBGXKAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(azetidine-1-carbonyl)-N-[1-(4-fluorophenyl)ethyl]-N-methylbenzene-1-sulfonamide
• IUPAC传统名: 3-(azetidine-1-carbonyl)-N-[1-(4-fluorophenyl)ethyl]-N-methylbenzenesulfonamide
• 别名: 3-(azetidin-1-ylcarbonyl)-N-[1-(4-fluorophenyl)ethyl]-N-methylbenzenesulfonamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.496806
• LogD (pH = 7.4): 2.496806
• Log P: 2.496806
• 摩尔折射率: 99.0253 cm^3
• 极化性: 38.040695 Å^3
• 极化表面积: 57.69 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: 0
• Log P: 2.12
• LOG S: -3.75
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 4