1-(3-methoxy-4-methylphenyl)-3-[2-(1-methylpyrrolidin-2-yl)ethyl]urea

• ChemBase编号: 451921
• 分子式: C16H25N3O2
• 平均质量: 291.3886
• 单一同位素质量: 291.19467706
• SMILES: C(=O)(Nc1cc(c(cc1)C)OC)NCCC1N(CCC1)C
• Canonical SMILES: COc1cc(ccc1C)NC(=O)NCCC1CCCN1C
• InChI: InChI=1S/C16H25N3O2/c1-12-6-7-13(11-15(12)21-3)18-16(20)17-9-8-14-5-4-10-19(14)2/h6-7,11,14H,4-5,8-10H2,1-3H3,(H2,17,18,20)
• InChIKey: HWRPBXMTHVRAQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methoxy-4-methylphenyl)-3-[2-(1-methylpyrrolidin-2-yl)ethyl]urea
• IUPAC传统名: 1-(3-methoxy-4-methylphenyl)-3-[2-(1-methylpyrrolidin-2-yl)ethyl]urea
• 别名: N-(3-methoxy-4-methylphenyl)-N'-[2-(1-methylpyrrolidin-2-yl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 13.558196
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.3261801
• LogD (pH = 7.4): 0.09870976
• Log P: 2.0010056
• 摩尔折射率: 86.0945 cm^3
• 极化性: 32.47136 Å^3
• 极化表面积: 53.6 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: 2.58
• LOG S: -3.53
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 5