N-{2-[4-(dimethylamino)phenyl]ethyl}-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide

• ChemBase编号: 557312
• 分子式: C23H29N3O
• 平均质量: 363.49586
• 单一同位素质量: 363.23106256
• SMILES: c1(c([nH]c2c1c(ccc2C)C)C)CC(=O)NCCc1ccc(N(C)C)cc1
• Canonical SMILES: O=C(Cc1c(C)[nH]c2c1c(C)ccc2C)NCCc1ccc(cc1)N(C)C
• InChI: InChI=1S/C23H29N3O/c1-15-6-7-16(2)23-22(15)20(17(3)25-23)14-21(27)24-13-12-18-8-10-19(11-9-18)26(4)5/h6-11,25H,12-14H2,1-5H3,(H,24,27)
• InChIKey: LLASAHVHEFXIAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[4-(dimethylamino)phenyl]ethyl}-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide
• IUPAC传统名: N-{2-[4-(dimethylamino)phenyl]ethyl}-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide
• 别名: N-{2-[4-(dimethylamino)phenyl]ethyl}-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 16.150126
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.3729258
• LogD (pH = 7.4): 4.47264
• Log P: 4.474072
• 摩尔折射率: 114.1993 cm^3
• 极化性: 43.871864 Å^3
• 极化表面积: 48.13 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: 1
• 质子供体: 2
• Log P: 4.13
• LOG S: -5.38
• 极化表面积: 48.13 Å^2
• 可自由旋转的化学键: 6