3-(4-chloro-2-methoxy-5-methylphenyl)-1-{[4-(hydroxymethyl)oxan-4-yl]methyl}-1-methylurea

• ChemBase编号: 461920
• 分子式: C17H25ClN2O4
• 平均质量: 356.8444
• 单一同位素质量: 356.15028497
• SMILES: C(=O)(Nc1c(cc(c(c1)C)Cl)OC)N(CC1(CO)CCOCC1)C
• Canonical SMILES: OCC1(CCOCC1)CN(C(=O)Nc1cc(C)c(cc1OC)Cl)C
• InChI: InChI=1S/C17H25ClN2O4/c1-12-8-14(15(23-3)9-13(12)18)19-16(22)20(2)10-17(11-21)4-6-24-7-5-17/h8-9,21H,4-7,10-11H2,1-3H3,(H,19,22)
• InChIKey: VPMGXZIHKAIFFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-chloro-2-methoxy-5-methylphenyl)-1-{[4-(hydroxymethyl)oxan-4-yl]methyl}-1-methylurea
• IUPAC传统名: 3-(4-chloro-2-methoxy-5-methylphenyl)-1-{[4-(hydroxymethyl)oxan-4-yl]methyl}-1-methylurea
• 别名: N'-(4-chloro-2-methoxy-5-methylphenyl)-N-{[4-(hydroxymethyl)tetrahydro-2H-pyran-4-yl]methyl}-N-methylurea

理论计算性质

JChem

• Acid pKa: 11.8785305
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.803574
• LogD (pH = 7.4): 1.8035604
• Log P: 1.8035741
• 摩尔折射率: 95.1666 cm^3
• 极化性: 36.03077 Å^3
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.08
• LOG S: -3.58
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 5