N-[2-(2-hydroxyethoxy)ethyl]-5-methoxy-1-methyl-1H-indole-2-carboxamide

• ChemBase编号: 520565
• 分子式: C15H20N2O4
• 平均质量: 292.3303
• 单一同位素质量: 292.14230713
• SMILES: c1(n(c2c(c1)cc(cc2)OC)C)C(=O)NCCOCCO
• Canonical SMILES: OCCOCCNC(=O)c1cc2c(n1C)ccc(c2)OC
• InChI: InChI=1S/C15H20N2O4/c1-17-13-4-3-12(20-2)9-11(13)10-14(17)15(19)16-5-7-21-8-6-18/h3-4,9-10,18H,5-8H2,1-2H3,(H,16,19)
• InChIKey: VMQOEGXQGYYZGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-hydroxyethoxy)ethyl]-5-methoxy-1-methyl-1H-indole-2-carboxamide
• IUPAC传统名: N-[2-(2-hydroxyethoxy)ethyl]-5-methoxy-1-methylindole-2-carboxamide
• 别名: N-[2-(2-hydroxyethoxy)ethyl]-5-methoxy-1-methyl-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.062374
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.3952525
• LogD (pH = 7.4): 0.39525256
• Log P: 0.3952526
• 摩尔折射率: 79.6928 cm^3
• 极化性: 31.328922 Å^3
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.02
• LOG S: -2.66
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 7