N-(2-fluoro-5-methylphenyl)-2-[(oxolan-2-ylmethyl)(pyridin-2-ylmethyl)amino]acetamide

• ChemBase编号: 443730
• 分子式: C20H24FN3O2
• 平均质量: 357.4218632
• 单一同位素质量: 357.18525524
• SMILES: c1(NC(=O)CN(Cc2ncccc2)CC2OCCC2)c(ccc(c1)C)F
• Canonical SMILES: O=C(Nc1cc(C)ccc1F)CN(Cc1ccccn1)CC1CCCO1
• InChI: InChI=1S/C20H24FN3O2/c1-15-7-8-18(21)19(11-15)23-20(25)14-24(13-17-6-4-10-26-17)12-16-5-2-3-9-22-16/h2-3,5,7-9,11,17H,4,6,10,12-14H2,1H3,(H,23,25)
• InChIKey: WSPYACYMEGYUGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-fluoro-5-methylphenyl)-2-[(oxolan-2-ylmethyl)(pyridin-2-ylmethyl)amino]acetamide
• IUPAC传统名: N-(2-fluoro-5-methylphenyl)-2-[(oxolan-2-ylmethyl)(pyridin-2-ylmethyl)amino]acetamide
• 别名: N-(2-fluoro-5-methylphenyl)-2-[(pyridin-2-ylmethyl)(tetrahydrofuran-2-ylmethyl)amino]acetamide

理论计算性质

JChem

• Acid pKa: 11.549056
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4663584
• LogD (pH = 7.4): 2.7600236
• Log P: 2.7654395
• 摩尔折射率: 99.7958 cm^3
• 极化性: 37.86657 Å^3
• 极化表面积: 54.46 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: 4
• 质子供体: 1
• Log P: 2.51
• LOG S: -2.65
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 7