N-[(4-fluorophenyl)methyl]-N-(3-methoxypropyl)-2,3-dimethyl-1H-indole-7-carboxamide

• ChemBase编号: 702263
• 分子式: C22H25FN2O2
• 平均质量: 368.4445032
• 单一同位素质量: 368.19000627
• SMILES: c12[nH]c(c(c2cccc1C(=O)N(Cc1ccc(F)cc1)CCCOC)C)C
• Canonical SMILES: COCCCN(C(=O)c1cccc2c1[nH]c(c2C)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C22H25FN2O2/c1-15-16(2)24-21-19(15)6-4-7-20(21)22(26)25(12-5-13-27-3)14-17-8-10-18(23)11-9-17/h4,6-11,24H,5,12-14H2,1-3H3
• InChIKey: ILIDGOSMICSQHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-fluorophenyl)methyl]-N-(3-methoxypropyl)-2,3-dimethyl-1H-indole-7-carboxamide
• IUPAC传统名: N-[(4-fluorophenyl)methyl]-N-(3-methoxypropyl)-2,3-dimethyl-1H-indole-7-carboxamide
• 别名: N-(4-fluorobenzyl)-N-(3-methoxypropyl)-2,3-dimethyl-1H-indole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 16.08141
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.9631422
• LogD (pH = 7.4): 3.9631422
• Log P: 3.9631422
• 摩尔折射率: 106.9451 cm^3
• 极化性: 41.032707 Å^3
• 极化表面积: 45.33 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.33
• LOG S: -4.73
• 极化表面积: 45.33 Å^2
• 可自由旋转的化学键: 7