3-[2-chloro-5-(pyrrolidine-1-carbonyl)phenyl]-1-[(2-methoxyphenyl)methyl]urea

• ChemBase编号: 826158
• 分子式: C20H22ClN3O3
• 平均质量: 387.85998
• 单一同位素质量: 387.13496926
• SMILES: C(=O)(N1CCCC1)c1cc(NC(=O)NCc2c(OC)cccc2)c(cc1)Cl
• Canonical SMILES: COc1ccccc1CNC(=O)Nc1cc(ccc1Cl)C(=O)N1CCCC1
• InChI: InChI=1S/C20H22ClN3O3/c1-27-18-7-3-2-6-15(18)13-22-20(26)23-17-12-14(8-9-16(17)21)19(25)24-10-4-5-11-24/h2-3,6-9,12H,4-5,10-11,13H2,1H3,(H2,22,23,26)
• InChIKey: YSOYEJCBVKLDJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-chloro-5-(pyrrolidine-1-carbonyl)phenyl]-1-[(2-methoxyphenyl)methyl]urea
• IUPAC传统名: 3-[2-chloro-5-(pyrrolidine-1-carbonyl)phenyl]-1-[(2-methoxyphenyl)methyl]urea
• 别名: N-[2-chloro-5-(pyrrolidin-1-ylcarbonyl)phenyl]-N'-(2-methoxybenzyl)urea

理论计算性质

JChem

• Acid pKa: 12.010491
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.9757228
• LogD (pH = 7.4): 2.975713
• Log P: 2.975723
• 摩尔折射率: 106.7878 cm^3
• 极化性: 39.83282 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.48
• LOG S: -4.15
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5