1-[(4-ethylphenyl)methyl]-1-(2-methoxyethyl)-3-(3-methylcinnolin-5-yl)urea

• ChemBase编号: 554498
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: C(=O)(Nc1c2c(nnc(c2)C)ccc1)N(Cc1ccc(cc1)CC)CCOC
• Canonical SMILES: COCCN(C(=O)Nc1cccc2c1cc(C)nn2)Cc1ccc(cc1)CC
• InChI: InChI=1S/C22H26N4O2/c1-4-17-8-10-18(11-9-17)15-26(12-13-28-3)22(27)23-20-6-5-7-21-19(20)14-16(2)24-25-21/h5-11,14H,4,12-13,15H2,1-3H3,(H,23,27)
• InChIKey: BVQUPFCDHNSONC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-ethylphenyl)methyl]-1-(2-methoxyethyl)-3-(3-methylcinnolin-5-yl)urea
• IUPAC传统名: 1-[(4-ethylphenyl)methyl]-1-(2-methoxyethyl)-3-(3-methylcinnolin-5-yl)urea
• 别名: N-(4-ethylbenzyl)-N-(2-methoxyethyl)-N'-(3-methylcinnolin-5-yl)urea

理论计算性质

JChem

• Acid pKa: 12.499448
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2666204
• LogD (pH = 7.4): 3.2694657
• Log P: 3.2695053
• 摩尔折射率: 113.0655 cm^3
• 极化性: 43.26288 Å^3
• 极化表面积: 67.35 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: 2.92
• LOG S: -4.45
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 7