(2S)-2-amino-3-(1H-indol-3-yl)-N-[(3-methoxyphenyl)methyl]-N-(prop-2-en-1-yl)propanamide

• ChemBase编号: 415526
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: c1(c[nH]c2c1cccc2)C[C@@H](C(=O)N(Cc1cc(OC)ccc1)CC=C)N
• Canonical SMILES: C=CCN(C(=O)[C@H](Cc1c[nH]c2c1cccc2)N)Cc1cccc(c1)OC
• InChI: InChI=1S/C22H25N3O2/c1-3-11-25(15-16-7-6-8-18(12-16)27-2)22(26)20(23)13-17-14-24-21-10-5-4-9-19(17)21/h3-10,12,14,20,24H,1,11,13,15,23H2,2H3/t20-/m0/s1
• InChIKey: WNYJVXCPAZEROH-FQEVSTJZSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-amino-3-(1H-indol-3-yl)-N-[(3-methoxyphenyl)methyl]-N-(prop-2-en-1-yl)propanamide
• IUPAC传统名: (2S)-2-amino-3-(1H-indol-3-yl)-N-[(3-methoxyphenyl)methyl]-N-(prop-2-en-1-yl)propanamide
• 别名: (2S)-N-allyl-2-amino-3-(1H-indol-3-yl)-N-(3-methoxybenzyl)propanamide

理论计算性质

JChem

• Acid pKa: 16.146156
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.7631857
• LogD (pH = 7.4): 2.4575644
• Log P: 3.1148381
• 摩尔折射率: 108.0569 cm^3
• 极化性: 43.072136 Å^3
• 极化表面积: 71.35 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.94
• LOG S: -4.36
• 极化表面积: 71.35 Å^2
• 可自由旋转的化学键: 8