2-[3-({[(2-methoxyphenyl)methyl](prop-2-en-1-yl)amino}methyl)-2-methyl-1H-indol-1-yl]acetamide

• ChemBase编号: 376579
• 分子式: C23H27N3O2
• 平均质量: 377.47938
• 单一同位素质量: 377.21032712
• SMILES: n1(c(c(c2c1cccc2)CN(Cc1c(OC)cccc1)CC=C)C)CC(=O)N
• Canonical SMILES: C=CCN(Cc1c(C)n(c2c1cccc2)CC(=O)N)Cc1ccccc1OC
• InChI: InChI=1S/C23H27N3O2/c1-4-13-25(14-18-9-5-8-12-22(18)28-3)15-20-17(2)26(16-23(24)27)21-11-7-6-10-19(20)21/h4-12H,1,13-16H2,2-3H3,(H2,24,27)
• InChIKey: YPTNDXKJAAHKEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-({[(2-methoxyphenyl)methyl](prop-2-en-1-yl)amino}methyl)-2-methyl-1H-indol-1-yl]acetamide
• IUPAC传统名: 2-[3-({[(2-methoxyphenyl)methyl](prop-2-en-1-yl)amino}methyl)-2-methylindol-1-yl]acetamide
• 别名: 2-(3-{[allyl(2-methoxybenzyl)amino]methyl}-2-methyl-1H-indol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 16.07521
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9208722
• LogD (pH = 7.4): 2.6869583
• Log P: 3.4057343
• 摩尔折射率: 113.8789 cm^3
• 极化性: 44.833763 Å^3
• 极化表面积: 60.49 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.99
• LOG S: -5.36
• 极化表面积: 60.49 Å^2
• 可自由旋转的化学键: 9