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

• ChemBase编号: 705943
• 分子式: C19H25ClN4O2
• 平均质量: 376.8804
• 单一同位素质量: 376.16660374
• SMILES: n1(c(ncc1)C)CC1(CC1)CNC(=O)Nc1c(c(Cl)ccc1)OCCC
• Canonical SMILES: CCCOc1c(cccc1Cl)NC(=O)NCC1(CC1)Cn1ccnc1C
• InChI: InChI=1S/C19H25ClN4O2/c1-3-11-26-17-15(20)5-4-6-16(17)23-18(25)22-12-19(7-8-19)13-24-10-9-21-14(24)2/h4-6,9-10H,3,7-8,11-13H2,1-2H3,(H2,22,23,25)
• InChIKey: VQKMAHPRXORFAP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.8309965
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0123374
• LogD (pH = 7.4): 2.7813177
• Log P: 3.024691
• 摩尔折射率: 103.2387 cm^3
• 极化性: 39.26488 Å^3
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.4
• LOG S: -4.85
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 8