2-[2-methyl-3-({[3-(pyridin-3-yloxy)propyl]amino}methyl)-1H-indol-1-yl]acetamide

• ChemBase编号: 424463
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: n1(c(c(c2c1cccc2)CNCCCOc1cnccc1)C)CC(=O)N
• Canonical SMILES: NC(=O)Cn1c(C)c(c2c1cccc2)CNCCCOc1cccnc1
• InChI: InChI=1S/C20H24N4O2/c1-15-18(13-23-10-5-11-26-16-6-4-9-22-12-16)17-7-2-3-8-19(17)24(15)14-20(21)25/h2-4,6-9,12,23H,5,10-11,13-14H2,1H3,(H2,21,25)
• InChIKey: BESKOUFQRUYDAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-methyl-3-({[3-(pyridin-3-yloxy)propyl]amino}methyl)-1H-indol-1-yl]acetamide
• IUPAC传统名: 2-[2-methyl-3-({[3-(pyridin-3-yloxy)propyl]amino}methyl)indol-1-yl]acetamide
• 别名: 2-[2-methyl-3-({[3-(pyridin-3-yloxy)propyl]amino}methyl)-1H-indol-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 16.32305
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.0575151
• LogD (pH = 7.4): -1.0631977
• Log P: 1.2109716
• 摩尔折射率: 101.6064 cm^3
• 极化性: 40.459587 Å^3
• 极化表面积: 82.17 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.42
• LOG S: -3.84
• 极化表面积: 82.17 Å^2
• 可自由旋转的化学键: 9