N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide

• ChemBase编号: 566006
• 分子式: C18H24N2O3S
• 平均质量: 348.45976
• 单一同位素质量: 348.15076364
• SMILES: N1C(=O)C(SCC1C(=O)NCc1c(cc2c(c1)CCC2)OC)(C)C
• Canonical SMILES: COc1cc2CCCc2cc1CNC(=O)C1CSC(C(=O)N1)(C)C
• InChI: InChI=1S/C18H24N2O3S/c1-18(2)17(22)20-14(10-24-18)16(21)19-9-13-7-11-5-4-6-12(11)8-15(13)23-3/h7-8,14H,4-6,9-10H2,1-3H3,(H,19,21)(H,20,22)
• InChIKey: OXOVUQDEEPRIOP-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]-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide
• IUPAC传统名: N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide
• 别名: N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.128438
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0584416
• LogD (pH = 7.4): 2.0583706
• Log P: 2.0584426
• 摩尔折射率: 95.79 cm^3
• 极化性: 36.982113 Å^3
• 极化表面积: 67.43 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: 2
• Log P: 2.32
• LOG S: -3.72
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 4