N-ethyl-3-({[1-(3-fluoro-4-methoxyphenyl)ethyl]carbamoyl}amino)-2-methylbenzamide

• ChemBase编号: 565326
• 分子式: C20H24FN3O3
• 平均质量: 373.4212632
• 单一同位素质量: 373.18016986
• SMILES: C(=O)(Nc1c(c(C(=O)NCC)ccc1)C)NC(c1cc(c(cc1)OC)F)C
• Canonical SMILES: CCNC(=O)c1cccc(c1C)NC(=O)NC(c1ccc(c(c1)F)OC)C
• InChI: InChI=1S/C20H24FN3O3/c1-5-22-19(25)15-7-6-8-17(12(15)2)24-20(26)23-13(3)14-9-10-18(27-4)16(21)11-14/h6-11,13H,5H2,1-4H3,(H,22,25)(H2,23,24,26)
• InChIKey: RYJJUMSAAHFVLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-3-({[1-(3-fluoro-4-methoxyphenyl)ethyl]carbamoyl}amino)-2-methylbenzamide
• IUPAC传统名: N-ethyl-3-({[1-(3-fluoro-4-methoxyphenyl)ethyl]carbamoyl}amino)-2-methylbenzamide
• 别名: N-ethyl-3-[({[1-(3-fluoro-4-methoxyphenyl)ethyl]amino}carbonyl)amino]-2-methylbenzamide

理论计算性质

JChem

• Acid pKa: 13.376759
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.171711
• LogD (pH = 7.4): 3.1717107
• Log P: 3.1717112
• 摩尔折射率: 103.9703 cm^3
• 极化性: 38.26492 Å^3
• 极化表面积: 79.46 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: 3
• 质子供体: 3
• Log P: 3.13
• LOG S: -4.6
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 6