5-chloro-3-methyl-N-{2-[3-({methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}methyl)phenoxy]propyl}-1H-indole-2-carboxamide

• ChemBase编号: 458002
• 分子式: C25H28ClN5O3
• 平均质量: 481.97452
• 单一同位素质量: 481.18806746
• SMILES: c1([nH]c2c(c1C)cc(cc2)Cl)C(=O)NCC(Oc1cc(CN(Cc2nonc2C)C)ccc1)C
• Canonical SMILES: CN(Cc1nonc1C)Cc1cccc(c1)OC(CNC(=O)c1[nH]c2c(c1C)cc(cc2)Cl)C
• InChI: InChI=1S/C25H28ClN5O3/c1-15(12-27-25(32)24-16(2)21-11-19(26)8-9-22(21)28-24)33-20-7-5-6-18(10-20)13-31(4)14-23-17(3)29-34-30-23/h5-11,15,28H,12-14H2,1-4H3,(H,27,32)
• InChIKey: RKWGLQLXFJWCNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-3-methyl-N-{2-[3-({methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}methyl)phenoxy]propyl}-1H-indole-2-carboxamide
• IUPAC传统名: 5-chloro-3-methyl-N-{2-[3-({methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}methyl)phenoxy]propyl}-1H-indole-2-carboxamide
• 别名: 5-chloro-3-methyl-N-{2-[3-({methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}methyl)phenoxy]propyl}-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.4401045
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.7324722
• LogD (pH = 7.4): 3.6675172
• Log P: 3.7119732
• 摩尔折射率: 133.4093 cm^3
• 极化性: 51.3137 Å^3
• 极化表面积: 96.28 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: 6
• 质子供体: 2
• Log P: 4.11
• LOG S: -5.64
• 极化表面积: 96.28 Å^2
• 可自由旋转的化学键: 9