1-[2-chloro-5-(pyrrolidine-1-carbonyl)phenyl]-3-[(5-methylfuran-2-yl)methyl]urea

• ChemBase编号: 682965
• 分子式: C18H20ClN3O3
• 平均质量: 361.8227
• 单一同位素质量: 361.1193192
• SMILES: C(=O)(N1CCCC1)c1cc(NC(=O)NCc2oc(cc2)C)c(cc1)Cl
• Canonical SMILES: O=C(Nc1cc(ccc1Cl)C(=O)N1CCCC1)NCc1ccc(o1)C
• InChI: InChI=1S/C18H20ClN3O3/c1-12-4-6-14(25-12)11-20-18(24)21-16-10-13(5-7-15(16)19)17(23)22-8-2-3-9-22/h4-7,10H,2-3,8-9,11H2,1H3,(H2,20,21,24)
• InChIKey: NENJBNWEKJACTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-chloro-5-(pyrrolidine-1-carbonyl)phenyl]-3-[(5-methylfuran-2-yl)methyl]urea
• IUPAC传统名: 1-[2-chloro-5-(pyrrolidine-1-carbonyl)phenyl]-3-[(5-methylfuran-2-yl)methyl]urea
• 别名: N-[2-chloro-5-(pyrrolidin-1-ylcarbonyl)phenyl]-N'-[(5-methyl-2-furyl)methyl]urea

理论计算性质

JChem

• Acid pKa: 12.001895
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.393202
• LogD (pH = 7.4): 2.393192
• Log P: 2.3932023
• 摩尔折射率: 97.8652 cm^3
• 极化性: 35.983326 Å^3
• 极化表面积: 74.58 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.19
• LOG S: -3.71
• 极化表面积: 74.58 Å^2
• 可自由旋转的化学键: 4