1-[cyclopropyl(4-methoxyphenyl)methyl]-3-(1-methyl-1H-1,3-benzodiazol-5-yl)urea

• ChemBase编号: 648890
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: n1c2c(n(c1)C)ccc(c2)NC(=O)NC(C1CC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C(C1CC1)NC(=O)Nc1ccc2c(c1)ncn2C
• InChI: InChI=1S/C20H22N4O2/c1-24-12-21-17-11-15(7-10-18(17)24)22-20(25)23-19(13-3-4-13)14-5-8-16(26-2)9-6-14/h5-13,19H,3-4H2,1-2H3,(H2,22,23,25)
• InChIKey: PFMPOKVAMKJJLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[cyclopropyl(4-methoxyphenyl)methyl]-3-(1-methyl-1H-1,3-benzodiazol-5-yl)urea
• IUPAC传统名: 1-[cyclopropyl(4-methoxyphenyl)methyl]-3-(1-methyl-1,3-benzodiazol-5-yl)urea
• 别名: N-[cyclopropyl(4-methoxyphenyl)methyl]-N'-(1-methyl-1H-benzimidazol-5-yl)urea

理论计算性质

JChem

• Acid pKa: 12.982212
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7271798
• LogD (pH = 7.4): 3.0122764
• Log P: 3.0181673
• 摩尔折射率: 100.9896 cm^3
• 极化性: 39.32581 Å^3
• 极化表面积: 68.18 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: 2.74
• LOG S: -4.09
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 5