N-[2-(4-ethylmorpholin-2-yl)ethyl]-3,5-dimethyl-1H-indole-2-carboxamide

• ChemBase编号: 448434
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: c1([nH]c2c(c1C)cc(cc2)C)C(=O)NCCC1OCCN(C1)CC
• Canonical SMILES: CCN1CCOC(C1)CCNC(=O)c1[nH]c2c(c1C)cc(cc2)C
• InChI: InChI=1S/C19H27N3O2/c1-4-22-9-10-24-15(12-22)7-8-20-19(23)18-14(3)16-11-13(2)5-6-17(16)21-18/h5-6,11,15,21H,4,7-10,12H2,1-3H3,(H,20,23)
• InChIKey: BHCWGISXKLRWTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-ethylmorpholin-2-yl)ethyl]-3,5-dimethyl-1H-indole-2-carboxamide
• IUPAC传统名: N-[2-(4-ethylmorpholin-2-yl)ethyl]-3,5-dimethyl-1H-indole-2-carboxamide
• 别名: N-[2-(4-ethylmorpholin-2-yl)ethyl]-3,5-dimethyl-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.7877
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.41148934
• LogD (pH = 7.4): 2.034632
• Log P: 2.3698468
• 摩尔折射率: 97.4573 cm^3
• 极化性: 38.12963 Å^3
• 极化表面积: 57.36 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: 3
• 质子供体: 2
• Log P: 3.13
• LOG S: -4.28
• 极化表面积: 57.36 Å^2
• 可自由旋转的化学键: 5