N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-1,1-dioxo-1λ6-thiolane-3-carboxamide

• ChemBase编号: 767108
• 分子式: C16H21NO4S
• 平均质量: 323.40724
• 单一同位素质量: 323.11912916
• SMILES: S1(=O)(=O)CC(C(=O)NCc2c(cc3c(c2)CCC3)OC)CC1
• Canonical SMILES: COc1cc2CCCc2cc1CNC(=O)C1CCS(=O)(=O)C1
• InChI: InChI=1S/C16H21NO4S/c1-21-15-8-12-4-2-3-11(12)7-14(15)9-17-16(18)13-5-6-22(19,20)10-13/h7-8,13H,2-6,9-10H2,1H3,(H,17,18)
• InChIKey: NKABKHQSWRBFDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-1,1-dioxo-1λ^6-thiolane-3-carboxamide
• IUPAC传统名: N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-1,1-dioxo-1λ^6-thiolane-3-carboxamide
• 别名: N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]tetrahydrothiophene-3-carboxamide 1,1-dioxide

理论计算性质

JChem

• Acid pKa: 15.026439
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.77907693
• LogD (pH = 7.4): 0.779077
• Log P: 0.779077
• 摩尔折射率: 84.6698 cm^3
• 极化性: 33.221214 Å^3
• 极化表面积: 72.47 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: 4
• 质子供体: 1
• Log P: 0.67
• LOG S: -2.13
• 极化表面积: 72.47 Å^2
• 可自由旋转的化学键: 4