2-(7-fluoro-2-methyl-1H-indol-3-yl)-N-{[4-(hydroxymethyl)oxan-4-yl]methyl}-N-methylacetamide

• ChemBase编号: 635156
• 分子式: C19H25FN2O3
• 平均质量: 348.4118032
• 单一同位素质量: 348.18492089
• SMILES: c1(c([nH]c2c1cccc2F)C)CC(=O)N(CC1(CO)CCOCC1)C
• Canonical SMILES: OCC1(CCOCC1)CN(C(=O)Cc1c(C)[nH]c2c1cccc2F)C
• InChI: InChI=1S/C19H25FN2O3/c1-13-15(14-4-3-5-16(20)18(14)21-13)10-17(24)22(2)11-19(12-23)6-8-25-9-7-19/h3-5,21,23H,6-12H2,1-2H3
• InChIKey: XXVKCOSRNGKKIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(7-fluoro-2-methyl-1H-indol-3-yl)-N-{[4-(hydroxymethyl)oxan-4-yl]methyl}-N-methylacetamide
• IUPAC传统名: 2-(7-fluoro-2-methyl-1H-indol-3-yl)-N-{[4-(hydroxymethyl)oxan-4-yl]methyl}-N-methylacetamide
• 别名: 2-(7-fluoro-2-methyl-1H-indol-3-yl)-N-{[4-(hydroxymethyl)tetrahydro-2H-pyran-4-yl]methyl}-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 14.459488
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2114453
• LogD (pH = 7.4): 1.2114453
• Log P: 1.2114455
• 摩尔折射率: 94.9001 cm^3
• 极化性: 37.161232 Å^3
• 极化表面积: 65.56 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: 3
• 质子供体: 2
• Log P: 1.01
• LOG S: -2.6
• 极化表面积: 65.56 Å^2
• 可自由旋转的化学键: 5