(2S)-2-[(5-methoxy-1-methyl-1H-indol-2-yl)formamido]-2-phenylacetamide

• ChemBase编号: 450368
• 分子式: C19H19N3O3
• 平均质量: 337.37246
• 单一同位素质量: 337.14264148
• SMILES: c1(n(c2c(c1)cc(cc2)OC)C)C(=O)N[C@H](C(=O)N)c1ccccc1
• Canonical SMILES: COc1ccc2c(c1)cc(n2C)C(=O)N[C@@H](c1ccccc1)C(=O)N
• InChI: InChI=1S/C19H19N3O3/c1-22-15-9-8-14(25-2)10-13(15)11-16(22)19(24)21-17(18(20)23)12-6-4-3-5-7-12/h3-11,17H,1-2H3,(H2,20,23)(H,21,24)/t17-/m0/s1
• InChIKey: IEPLZQJWRMZRHH-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-[(5-methoxy-1-methyl-1H-indol-2-yl)formamido]-2-phenylacetamide
• IUPAC传统名: (2S)-2-[(5-methoxy-1-methylindol-2-yl)formamido]-2-phenylacetamide
• 别名: N-[(1S)-2-amino-2-oxo-1-phenylethyl]-5-methoxy-1-methyl-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.485811
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7398002
• LogD (pH = 7.4): 1.7398002
• Log P: 1.7398002
• 摩尔折射率: 94.6217 cm^3
• 极化性: 37.127495 Å^3
• 极化表面积: 86.35 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.2
• LOG S: -3.54
• 极化表面积: 86.35 Å^2
• 可自由旋转的化学键: 5