2-(dimethylamino)-N-[(2-ethoxy-3-methoxyphenyl)methyl]-2-(4-fluorophenyl)-N-methylacetamide

• ChemBase编号: 645141
• 分子式: C21H27FN2O3
• 平均质量: 374.4490832
• 单一同位素质量: 374.20057095
• SMILES: C(=O)(N(Cc1c(c(OC)ccc1)OCC)C)C(c1ccc(cc1)F)N(C)C
• Canonical SMILES: CCOc1c(cccc1OC)CN(C(=O)C(c1ccc(cc1)F)N(C)C)C
• InChI: InChI=1S/C21H27FN2O3/c1-6-27-20-16(8-7-9-18(20)26-5)14-24(4)21(25)19(23(2)3)15-10-12-17(22)13-11-15/h7-13,19H,6,14H2,1-5H3
• InChIKey: XYMUKCJLECVMBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-[(2-ethoxy-3-methoxyphenyl)methyl]-2-(4-fluorophenyl)-N-methylacetamide
• IUPAC传统名: 2-(dimethylamino)-N-[(2-ethoxy-3-methoxyphenyl)methyl]-2-(4-fluorophenyl)-N-methylacetamide
• 别名: 2-(dimethylamino)-N-(2-ethoxy-3-methoxybenzyl)-2-(4-fluorophenyl)-N-methylacetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5863979
• LogD (pH = 7.4): 2.990086
• Log P: 3.1536322
• 摩尔折射率: 104.5502 cm^3
• 极化性: 40.23251 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.61
• LOG S: -5.01
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 8