N-cyclopropyl-N-(pyridin-3-ylmethyl)-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide

• ChemBase编号: 654759
• 分子式: C22H25N3O
• 平均质量: 347.4534
• 单一同位素质量: 347.19976244
• SMILES: c1(c2c([nH]c1C)c(cc(c2)C)C)CC(=O)N(C1CC1)Cc1cnccc1
• Canonical SMILES: Cc1cc(C)c2c(c1)c(CC(=O)N(C1CC1)Cc1cccnc1)c([nH]2)C
• InChI: InChI=1S/C22H25N3O/c1-14-9-15(2)22-20(10-14)19(16(3)24-22)11-21(26)25(18-6-7-18)13-17-5-4-8-23-12-17/h4-5,8-10,12,18,24H,6-7,11,13H2,1-3H3
• InChIKey: ISBRLKMSFHDKRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-(pyridin-3-ylmethyl)-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide
• IUPAC传统名: N-cyclopropyl-N-(pyridin-3-ylmethyl)-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide
• 别名: N-cyclopropyl-N-(3-pyridinylmethyl)-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 16.857042
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.4766715
• LogD (pH = 7.4): 3.5479255
• Log P: 3.548935
• 摩尔折射率: 104.9667 cm^3
• 极化性: 41.079025 Å^3
• 极化表面积: 48.99 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: 1
• Log P: 2.95
• LOG S: -2.95
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 5