N-(cyclopropylmethyl)-7-fluoro-3-methyl-N-propyl-1H-indole-2-carboxamide

• ChemBase编号: 635067
• 分子式: C17H21FN2O
• 平均质量: 288.3598432
• 单一同位素质量: 288.16379152
• SMILES: c1([nH]c2c(c1C)cccc2F)C(=O)N(CC1CC1)CCC
• Canonical SMILES: CCCN(C(=O)c1[nH]c2c(c1C)cccc2F)CC1CC1
• InChI: InChI=1S/C17H21FN2O/c1-3-9-20(10-12-7-8-12)17(21)15-11(2)13-5-4-6-14(18)16(13)19-15/h4-6,12,19H,3,7-10H2,1-2H3
• InChIKey: ZFQMZLACQFJWMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclopropylmethyl)-7-fluoro-3-methyl-N-propyl-1H-indole-2-carboxamide
• IUPAC传统名: N-(cyclopropylmethyl)-7-fluoro-3-methyl-N-propyl-1H-indole-2-carboxamide
• 别名: N-(cyclopropylmethyl)-7-fluoro-3-methyl-N-propyl-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.8327055
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 3.606032
• LogD (pH = 7.4): 3.6060183
• Log P: 3.6060324
• 摩尔折射率: 82.366 cm^3
• 极化性: 31.950104 Å^3
• 极化表面积: 36.1 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 1
• 质子供体: 1
• Log P: 2.46
• LOG S: -3.4
• 极化表面积: 36.1 Å^2
• 可自由旋转的化学键: 5