3-(cyclopropylmethyl)-1-(2-methoxy-6-methylphenyl)-3-(2-methoxyethyl)urea

• ChemBase编号: 457365
• 分子式: C16H24N2O3
• 平均质量: 292.37336
• 单一同位素质量: 292.17869264
• SMILES: C(=O)(Nc1c(OC)cccc1C)N(CC1CC1)CCOC
• Canonical SMILES: COCCN(C(=O)Nc1c(C)cccc1OC)CC1CC1
• InChI: InChI=1S/C16H24N2O3/c1-12-5-4-6-14(21-3)15(12)17-16(19)18(9-10-20-2)11-13-7-8-13/h4-6,13H,7-11H2,1-3H3,(H,17,19)
• InChIKey: LFGAKMLUJOGYFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(cyclopropylmethyl)-1-(2-methoxy-6-methylphenyl)-3-(2-methoxyethyl)urea
• IUPAC传统名: 3-(cyclopropylmethyl)-1-(2-methoxy-6-methylphenyl)-3-(2-methoxyethyl)urea
• 别名: N-(cyclopropylmethyl)-N-(2-methoxyethyl)-N'-(2-methoxy-6-methylphenyl)urea

理论计算性质

JChem

• Acid pKa: 11.976916
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4141145
• LogD (pH = 7.4): 2.4141037
• Log P: 2.4141147
• 摩尔折射率: 83.881 cm^3
• 极化性: 31.645847 Å^3
• 极化表面积: 50.8 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: 3
• 质子供体: 1
• Log P: 2.25
• LOG S: -3.25
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 7