N-cyclopropyl-N-[(3-hydroxyphenyl)methyl]-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide

• ChemBase编号: 313548
• 分子式: C23H26N2O2
• 平均质量: 362.46474
• 单一同位素质量: 362.19942808
• SMILES: c1(c([nH]c2c1c(ccc2C)C)C)CC(=O)N(C1CC1)Cc1cc(O)ccc1
• Canonical SMILES: Oc1cccc(c1)CN(C(=O)Cc1c(C)[nH]c2c1c(C)ccc2C)C1CC1
• InChI: InChI=1S/C23H26N2O2/c1-14-7-8-15(2)23-22(14)20(16(3)24-23)12-21(27)25(18-9-10-18)13-17-5-4-6-19(26)11-17/h4-8,11,18,24,26H,9-10,12-13H2,1-3H3
• InChIKey: JWXMTORORBROQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-[(3-hydroxyphenyl)methyl]-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide
• IUPAC传统名: N-cyclopropyl-N-[(3-hydroxyphenyl)methyl]-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide
• 别名: N-cyclopropyl-N-(3-hydroxybenzyl)-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 9.414644
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.4629893
• LogD (pH = 7.4): 4.458888
• Log P: 4.4630423
• 摩尔折射率: 109.1045 cm^3
• 极化性: 42.57582 Å^3
• 极化表面积: 56.33 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: 2
• 质子供体: 2
• Log P: 3.71
• LOG S: -4.43
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 5