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

• ChemBase编号: 522412
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: n1(c(c(c2c1cccc2)CNCC(Oc1cnccc1)C)C)CC(=O)N
• Canonical SMILES: NC(=O)Cn1c(C)c(c2c1cccc2)CNCC(Oc1cccnc1)C
• InChI: InChI=1S/C20H24N4O2/c1-14(26-16-6-5-9-22-11-16)10-23-12-18-15(2)24(13-20(21)25)19-8-4-3-7-17(18)19/h3-9,11,14,23H,10,12-13H2,1-2H3,(H2,21,25)
• InChIKey: QGVRYPJBPTUQKH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.113127
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.6715349
• LogD (pH = 7.4): -0.55722725
• Log P: 1.5675869
• 摩尔折射率: 101.1598 cm^3
• 极化性: 40.45938 Å^3
• 极化表面积: 82.17 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.34
• LOG S: -3.77
• 极化表面积: 82.17 Å^2
• 可自由旋转的化学键: 8