N-methyl-2-(N-phenylmethanesulfonamido)-N-(quinolin-8-ylmethyl)propanamide

• ChemBase编号: 331863
• 分子式: C21H23N3O3S
• 平均质量: 397.49062
• 单一同位素质量: 397.14601261
• SMILES: S(=O)(=O)(N(C(C(=O)N(Cc1c2ncccc2ccc1)C)C)c1ccccc1)C
• Canonical SMILES: CN(C(=O)C(N(S(=O)(=O)C)c1ccccc1)C)Cc1cccc2c1nccc2
• InChI: InChI=1S/C21H23N3O3S/c1-16(24(28(3,26)27)19-12-5-4-6-13-19)21(25)23(2)15-18-10-7-9-17-11-8-14-22-20(17)18/h4-14,16H,15H2,1-3H3
• InChIKey: YSFNQJKMINWVPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(N-phenylmethanesulfonamido)-N-(quinolin-8-ylmethyl)propanamide
• IUPAC传统名: N-methyl-2-(N-phenylmethanesulfonamido)-N-(quinolin-8-ylmethyl)propanamide
• 别名: N-methyl-2-[(methylsulfonyl)(phenyl)amino]-N-(quinolin-8-ylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.974375
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1223636
• LogD (pH = 7.4): 2.1391275
• Log P: 2.139346
• 摩尔折射率: 108.3659 cm^3
• 极化性: 44.092987 Å^3
• 极化表面积: 70.58 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: 0
• Log P: 2.68
• LOG S: -4.39
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 5