N-(2,3-dihydro-1H-inden-2-yl)-N-methyl-3-(N-methylmethanesulfonamido)propanamide

• ChemBase编号: 616325
• 分子式: C15H22N2O3S
• 平均质量: 310.41178
• 单一同位素质量: 310.13511357
• SMILES: S(=O)(=O)(N(CCC(=O)N(C1Cc2c(C1)cccc2)C)C)C
• Canonical SMILES: CN(C(=O)CCN(S(=O)(=O)C)C)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C15H22N2O3S/c1-16(21(3,19)20)9-8-15(18)17(2)14-10-12-6-4-5-7-13(12)11-14/h4-7,14H,8-11H2,1-3H3
• InChIKey: FWNGZHLHMSAWPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1H-inden-2-yl)-N-methyl-3-(N-methylmethanesulfonamido)propanamide
• IUPAC传统名: N-(2,3-dihydro-1H-inden-2-yl)-N-methyl-3-(N-methylmethanesulfonamido)propanamide
• 别名: N~1~-(2,3-dihydro-1H-inden-2-yl)-N~1~,N~3~-dimethyl-N~3~-(methylsulfonyl)-beta-alaninamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.38029802
• LogD (pH = 7.4): 0.38029808
• Log P: 0.38029808
• 摩尔折射率: 82.6073 cm^3
• 极化性: 32.70456 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: 1.49
• LOG S: -2.74
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 4