2,4-difluoro-3-methoxy-N-[2-methoxy-1-(pyridin-2-yl)ethyl]-N-methylbenzamide

• ChemBase编号: 339330
• 分子式: C17H18F2N2O3
• 平均质量: 336.3332264
• 单一同位素质量: 336.12854889
• SMILES: c1(C(=O)N(C(c2ncccc2)COC)C)c(c(c(cc1)F)OC)F
• Canonical SMILES: COCC(N(C(=O)c1ccc(c(c1F)OC)F)C)c1ccccn1
• InChI: InChI=1S/C17H18F2N2O3/c1-21(14(10-23-2)13-6-4-5-9-20-13)17(22)11-7-8-12(18)16(24-3)15(11)19/h4-9,14H,10H2,1-3H3
• InChIKey: GKIZSWKVDWJXQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4-difluoro-3-methoxy-N-[2-methoxy-1-(pyridin-2-yl)ethyl]-N-methylbenzamide
• IUPAC传统名: 2,4-difluoro-3-methoxy-N-[2-methoxy-1-(pyridin-2-yl)ethyl]-N-methylbenzamide
• 别名: 2,4-difluoro-3-methoxy-N-(2-methoxy-1-pyridin-2-ylethyl)-N-methylbenzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1398783
• LogD (pH = 7.4): 2.1520665
• Log P: 2.1522243
• 摩尔折射率: 84.5481 cm^3
• 极化性: 31.874668 Å^3
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.2
• LOG S: -1.38
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 6