N-(2,3-dihydro-1H-inden-2-yl)-3-[(1,1-dioxo-1λ6-thiolan-3-yl)(methyl)amino]-N-methylpropanamide

• ChemBase编号: 681672
• 分子式: C18H26N2O3S
• 平均质量: 350.47564
• 单一同位素质量: 350.1664137
• SMILES: S1(=O)(=O)CC(N(CCC(=O)N(C2Cc3c(C2)cccc3)C)C)CC1
• Canonical SMILES: CN(C1CCS(=O)(=O)C1)CCC(=O)N(C1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C18H26N2O3S/c1-19(16-8-10-24(22,23)13-16)9-7-18(21)20(2)17-11-14-5-3-4-6-15(14)12-17/h3-6,16-17H,7-13H2,1-2H3
• InChIKey: CFVATGZXZXTYSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1H-inden-2-yl)-3-[(1,1-dioxo-1λ^6-thiolan-3-yl)(methyl)amino]-N-methylpropanamide
• IUPAC传统名: N-(2,3-dihydro-1H-inden-2-yl)-3-[(1,1-dioxo-1λ^6-thiolan-3-yl)(methyl)amino]-N-methylpropanamide
• 别名: N~1~-(2,3-dihydro-1H-inden-2-yl)-N~3~-(1,1-dioxidotetrahydro-3-thienyl)-N~1~,N~3~-dimethyl-beta-alaninamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.137024
• LogD (pH = 7.4): 0.27219746
• Log P: 0.43844855
• 摩尔折射率: 95.2861 cm^3
• 极化性: 37.878952 Å^3
• 极化表面积: 57.69 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: 0.61
• LOG S: -2.28
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 5