N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-3-(2-methyl-1H-indol-1-yl)propanamide

• ChemBase编号: 607596
• 分子式: C21H24N2O2
• 平均质量: 336.42746
• 单一同位素质量: 336.18377802
• SMILES: n1(c(cc2c1cccc2)C)CCC(=O)N[C@H](Cc1ccccc1)CO
• Canonical SMILES: OC[C@@H](Cc1ccccc1)NC(=O)CCn1c(C)cc2c1cccc2
• InChI: InChI=1S/C21H24N2O2/c1-16-13-18-9-5-6-10-20(18)23(16)12-11-21(25)22-19(15-24)14-17-7-3-2-4-8-17/h2-10,13,19,24H,11-12,14-15H2,1H3,(H,22,25)/t19-/m1/s1
• InChIKey: IIJIPKFJTKFLPY-LJQANCHMSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-3-(2-methyl-1H-indol-1-yl)propanamide
• IUPAC传统名: N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-3-(2-methylindol-1-yl)propanamide
• 别名: N-[(1R)-1-benzyl-2-hydroxyethyl]-3-(2-methyl-1H-indol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.0244255
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.009774
• LogD (pH = 7.4): 3.009774
• Log P: 3.009774
• 摩尔折射率: 100.0239 cm^3
• 极化性: 39.803234 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.75
• LOG S: -4.86
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 7