N-[(2S)-1-methoxy-3-phenylpropan-2-yl]-1,7-dimethyl-1H-indole-2-carboxamide

• ChemBase编号: 550805
• 分子式: C21H24N2O2
• 平均质量: 336.42746
• 单一同位素质量: 336.18377802
• SMILES: n1(c(cc2c1c(ccc2)C)C(=O)N[C@@H](Cc1ccccc1)COC)C
• Canonical SMILES: COC[C@@H](NC(=O)c1cc2c(n1C)c(C)ccc2)Cc1ccccc1
• InChI: InChI=1S/C21H24N2O2/c1-15-8-7-11-17-13-19(23(2)20(15)17)21(24)22-18(14-25-3)12-16-9-5-4-6-10-16/h4-11,13,18H,12,14H2,1-3H3,(H,22,24)/t18-/m0/s1
• InChIKey: JFYMRTAHWCPCTK-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2S)-1-methoxy-3-phenylpropan-2-yl]-1,7-dimethyl-1H-indole-2-carboxamide
• IUPAC传统名: N-[(2S)-1-methoxy-3-phenylpropan-2-yl]-1,7-dimethylindole-2-carboxamide
• 别名: N-[(1S)-1-benzyl-2-methoxyethyl]-1,7-dimethyl-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 16.153635
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.8293486
• LogD (pH = 7.4): 3.8293486
• Log P: 3.8293486
• 摩尔折射率: 101.0163 cm^3
• 极化性: 39.58155 Å^3
• 极化表面积: 43.26 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: 2
• 质子供体: 1
• Log P: 3.44
• LOG S: -4.59
• 极化表面积: 43.26 Å^2
• 可自由旋转的化学键: 6