1-(3-chloro-4-propoxyphenyl)-3-cyclopropyl-3-[(1-methyl-1H-imidazol-2-yl)methyl]urea

• ChemBase编号: 348340
• 分子式: C18H23ClN4O2
• 平均质量: 362.85382
• 单一同位素质量: 362.15095368
• SMILES: C(=O)(N(Cc1n(ccn1)C)C1CC1)Nc1cc(c(cc1)OCCC)Cl
• Canonical SMILES: CCCOc1ccc(cc1Cl)NC(=O)N(C1CC1)Cc1nccn1C
• InChI: InChI=1S/C18H23ClN4O2/c1-3-10-25-16-7-4-13(11-15(16)19)21-18(24)23(14-5-6-14)12-17-20-8-9-22(17)2/h4,7-9,11,14H,3,5-6,10,12H2,1-2H3,(H,21,24)
• InChIKey: ZHPXXIJCMDKYLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-chloro-4-propoxyphenyl)-3-cyclopropyl-3-[(1-methyl-1H-imidazol-2-yl)methyl]urea
• IUPAC传统名: 1-(3-chloro-4-propoxyphenyl)-3-cyclopropyl-3-[(1-methylimidazol-2-yl)methyl]urea
• 别名: N'-(3-chloro-4-propoxyphenyl)-N-cyclopropyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 13.607733
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4708877
• LogD (pH = 7.4): 3.0012586
• Log P: 3.0188768
• 摩尔折射率: 98.934 cm^3
• 极化性: 37.42303 Å^3
• 极化表面积: 59.39 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: 3.02
• LOG S: -4.42
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7