5-chloro-N-(2-methoxyethyl)-3-methyl-N-(pyridin-3-ylmethyl)-1H-indole-2-carboxamide

• ChemBase编号: 565525
• 分子式: C19H20ClN3O2
• 平均质量: 357.834
• 单一同位素质量: 357.12440458
• SMILES: c1([nH]c2c(c1C)cc(cc2)Cl)C(=O)N(Cc1cnccc1)CCOC
• Canonical SMILES: COCCN(C(=O)c1[nH]c2c(c1C)cc(cc2)Cl)Cc1cccnc1
• InChI: InChI=1S/C19H20ClN3O2/c1-13-16-10-15(20)5-6-17(16)22-18(13)19(24)23(8-9-25-2)12-14-4-3-7-21-11-14/h3-7,10-11,22H,8-9,12H2,1-2H3
• InChIKey: FPRYCTYQDSVPMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-N-(2-methoxyethyl)-3-methyl-N-(pyridin-3-ylmethyl)-1H-indole-2-carboxamide
• IUPAC传统名: 5-chloro-N-(2-methoxyethyl)-3-methyl-N-(pyridin-3-ylmethyl)-1H-indole-2-carboxamide
• 别名: 5-chloro-N-(2-methoxyethyl)-3-methyl-N-(pyridin-3-ylmethyl)-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.393445
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.795031
• LogD (pH = 7.4): 2.8662827
• Log P: 2.8672926
• 摩尔折射率: 99.239 cm^3
• 极化性: 38.74637 Å^3
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.54
• LOG S: -1.82
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 6