N-[(3-fluoro-4-methoxyphenyl)methyl]-2,3-dihydro-1H-indene-1-carboxamide

• ChemBase编号: 617736
• 分子式: C18H18FNO2
• 平均质量: 299.3394232
• 单一同位素质量: 299.13215704
• SMILES: C1(C(=O)NCc2cc(c(cc2)OC)F)c2c(CC1)cccc2
• Canonical SMILES: COc1ccc(cc1F)CNC(=O)C1CCc2c1cccc2
• InChI: InChI=1S/C18H18FNO2/c1-22-17-9-6-12(10-16(17)19)11-20-18(21)15-8-7-13-4-2-3-5-14(13)15/h2-6,9-10,15H,7-8,11H2,1H3,(H,20,21)
• InChIKey: YCBIJXPIZFTQCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-fluoro-4-methoxyphenyl)methyl]-2,3-dihydro-1H-indene-1-carboxamide
• IUPAC传统名: N-[(3-fluoro-4-methoxyphenyl)methyl]-2,3-dihydro-1H-indene-1-carboxamide
• 别名: N-(3-fluoro-4-methoxybenzyl)indane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.591037
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.3299131
• LogD (pH = 7.4): 3.3299131
• Log P: 3.3299131
• 摩尔折射率: 83.1902 cm^3
• 极化性: 31.772848 Å^3
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.9
• LOG S: -3.86
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 4