N-cyclopropyl-3-(4-{[methyl(thian-4-yl)carbamoyl]amino}phenyl)propanamide

• ChemBase编号: 417667
• 分子式: C19H27N3O2S
• 平均质量: 361.50158
• 单一同位素质量: 361.18239812
• SMILES: C(=O)(N(C1CCSCC1)C)Nc1ccc(CCC(=O)NC2CC2)cc1
• Canonical SMILES: CN(C(=O)Nc1ccc(cc1)CCC(=O)NC1CC1)C1CCSCC1
• InChI: InChI=1S/C19H27N3O2S/c1-22(17-10-12-25-13-11-17)19(24)21-16-5-2-14(3-6-16)4-9-18(23)20-15-7-8-15/h2-3,5-6,15,17H,4,7-13H2,1H3,(H,20,23)(H,21,24)
• InChIKey: POHGENJXUHGSDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-(4-{[methyl(thian-4-yl)carbamoyl]amino}phenyl)propanamide
• IUPAC传统名: N-cyclopropyl-3-(4-{[methyl(thian-4-yl)carbamoyl]amino}phenyl)propanamide
• 别名: N-cyclopropyl-3-[4-({[methyl(tetrahydro-2H-thiopyran-4-yl)amino]carbonyl}amino)phenyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.406864
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.1420379
• LogD (pH = 7.4): 2.1420376
• Log P: 2.1420379
• 摩尔折射率: 103.6829 cm^3
• 极化性: 39.41206 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 1.29
• LOG S: -2.94
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6