N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide

• ChemBase编号: 592346
• 分子式: C20H27N3O2S
• 平均质量: 373.51228
• 单一同位素质量: 373.18239812
• SMILES: [nH]1c2c(c(c1CC)C)cc(cc2CNC(=O)C1NC(=O)C(SC1)(C)C)C
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2CNC(=O)C1CSC(C(=O)N1)(C)C)C
• InChI: InChI=1S/C20H27N3O2S/c1-6-15-12(3)14-8-11(2)7-13(17(14)22-15)9-21-18(24)16-10-26-20(4,5)19(25)23-16/h7-8,16,22H,6,9-10H2,1-5H3,(H,21,24)(H,23,25)
• InChIKey: DMWGTRSJHOGUPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide
• IUPAC传统名: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide
• 别名: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.378709
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 3.0561163
• LogD (pH = 7.4): 3.0560763
• Log P: 3.0561168
• 摩尔折射率: 107.2882 cm^3
• 极化性: 42.14564 Å^3
• 极化表面积: 73.99 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: 3
• Log P: 3.12
• LOG S: -4.59
• 极化表面积: 73.99 Å^2
• 可自由旋转的化学键: 4