N-[2-methoxy-1-(pyridin-2-yl)ethyl]-N-methyl-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide

• ChemBase编号: 460933
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: c1(c([nH]c2c1c(ccc2C)C)C)CC(=O)N(C(c1ncccc1)COC)C
• Canonical SMILES: COCC(N(C(=O)Cc1c(C)[nH]c2c1c(C)ccc2C)C)c1ccccn1
• InChI: InChI=1S/C22H27N3O2/c1-14-9-10-15(2)22-21(14)17(16(3)24-22)12-20(26)25(4)19(13-27-5)18-8-6-7-11-23-18/h6-11,19,24H,12-13H2,1-5H3
• InChIKey: TYMFCBPZWBNANN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methoxy-1-(pyridin-2-yl)ethyl]-N-methyl-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide
• IUPAC传统名: N-[2-methoxy-1-(pyridin-2-yl)ethyl]-N-methyl-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide
• 别名: N-[2-methoxy-1-(2-pyridinyl)ethyl]-N-methyl-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 16.96477
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3174682
• LogD (pH = 7.4): 3.3296652
• Log P: 3.329823
• 摩尔折射率: 108.0221 cm^3
• 极化性: 42.480278 Å^3
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.0
• LOG S: -3.13
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 6