3-[2-methyl-3-(pyrrolidine-1-carbonyl)phenyl]-1-(oxan-4-yl)urea

• ChemBase编号: 575515
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: C(=O)(c1c(c(NC(=O)NC2CCOCC2)ccc1)C)N1CCCC1
• Canonical SMILES: O=C(Nc1cccc(c1C)C(=O)N1CCCC1)NC1CCOCC1
• InChI: InChI=1S/C18H25N3O3/c1-13-15(17(22)21-9-2-3-10-21)5-4-6-16(13)20-18(23)19-14-7-11-24-12-8-14/h4-6,14H,2-3,7-12H2,1H3,(H2,19,20,23)
• InChIKey: YFLHDXHLAAEFOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-methyl-3-(pyrrolidine-1-carbonyl)phenyl]-1-(oxan-4-yl)urea
• IUPAC传统名: 3-[2-methyl-3-(pyrrolidine-1-carbonyl)phenyl]-1-(oxan-4-yl)urea
• 别名: N-[2-methyl-3-(pyrrolidin-1-ylcarbonyl)phenyl]-N'-(tetrahydro-2H-pyran-4-yl)urea

理论计算性质

JChem

• Acid pKa: 13.412053
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2794839
• LogD (pH = 7.4): 1.2794837
• Log P: 1.2794842
• 摩尔折射率: 94.4239 cm^3
• 极化性: 34.929085 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.74
• LOG S: -2.25
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 3