3-(4-chloro-2-methoxy-5-methylphenyl)-1-(1-hydroxybutan-2-yl)-1-(pyridin-3-ylmethyl)urea

• ChemBase编号: 322648
• 分子式: C19H24ClN3O3
• 平均质量: 377.86516
• 单一同位素质量: 377.15061932
• SMILES: C(=O)(N(Cc1cnccc1)C(CO)CC)Nc1c(cc(c(c1)C)Cl)OC
• Canonical SMILES: CCC(N(C(=O)Nc1cc(C)c(cc1OC)Cl)Cc1cccnc1)CO
• InChI: InChI=1S/C19H24ClN3O3/c1-4-15(12-24)23(11-14-6-5-7-21-10-14)19(25)22-17-8-13(2)16(20)9-18(17)26-3/h5-10,15,24H,4,11-12H2,1-3H3,(H,22,25)
• InChIKey: HRRQKRROWBYBGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-chloro-2-methoxy-5-methylphenyl)-1-(1-hydroxybutan-2-yl)-1-(pyridin-3-ylmethyl)urea
• IUPAC传统名: 3-(4-chloro-2-methoxy-5-methylphenyl)-1-(1-hydroxybutan-2-yl)-1-(pyridin-3-ylmethyl)urea
• 别名: N'-(4-chloro-2-methoxy-5-methylphenyl)-N-[1-(hydroxymethyl)propyl]-N-(pyridin-3-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 11.817113
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.9681365
• LogD (pH = 7.4): 3.039329
• Log P: 3.0403538
• 摩尔折射率: 103.3911 cm^3
• 极化性: 39.193844 Å^3
• 极化表面积: 74.69 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: 4
• 质子供体: 2
• Log P: 3.12
• LOG S: -3.32
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 7