N-(2,3-dihydro-1H-inden-2-yl)-6,6-dimethyl-5-oxo-N-propylthiomorpholine-3-carboxamide

• ChemBase编号: 629654
• 分子式: C19H26N2O2S
• 平均质量: 346.48694
• 单一同位素质量: 346.17149908
• SMILES: C1(C(=O)N(C2Cc3c(C2)cccc3)CCC)NC(=O)C(SC1)(C)C
• Canonical SMILES: CCCN(C(=O)C1CSC(C(=O)N1)(C)C)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C19H26N2O2S/c1-4-9-21(15-10-13-7-5-6-8-14(13)11-15)17(22)16-12-24-19(2,3)18(23)20-16/h5-8,15-16H,4,9-12H2,1-3H3,(H,20,23)
• InChIKey: CWXMVDSKJMZSDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1H-inden-2-yl)-6,6-dimethyl-5-oxo-N-propylthiomorpholine-3-carboxamide
• IUPAC传统名: N-(2,3-dihydro-1H-inden-2-yl)-6,6-dimethyl-5-oxo-N-propylthiomorpholine-3-carboxamide
• 别名: N-(2,3-dihydro-1H-inden-2-yl)-6,6-dimethyl-5-oxo-N-propylthiomorpholine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.372309
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.699751
• LogD (pH = 7.4): 2.6997104
• Log P: 2.6997514
• 摩尔折射率: 98.3497 cm^3
• 极化性: 38.29028 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 2.19
• LOG S: -3.6
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4