3,5-dichloro-N-{[4-(hydroxymethyl)oxan-4-yl]methyl}-N,4-dimethylbenzamide

• ChemBase编号: 365067
• 分子式: C16H21Cl2NO3
• 平均质量: 346.24884
• 单一同位素质量: 345.0898489
• SMILES: C(=O)(c1cc(c(c(c1)Cl)C)Cl)N(CC1(CO)CCOCC1)C
• Canonical SMILES: OCC1(CCOCC1)CN(C(=O)c1cc(Cl)c(c(c1)Cl)C)C
• InChI: InChI=1S/C16H21Cl2NO3/c1-11-13(17)7-12(8-14(11)18)15(21)19(2)9-16(10-20)3-5-22-6-4-16/h7-8,20H,3-6,9-10H2,1-2H3
• InChIKey: FDOIFCLNMJTHMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dichloro-N-{[4-(hydroxymethyl)oxan-4-yl]methyl}-N,4-dimethylbenzamide
• IUPAC传统名: 3,5-dichloro-N-{[4-(hydroxymethyl)oxan-4-yl]methyl}-N,4-dimethylbenzamide
• 别名: 3,5-dichloro-N-{[4-(hydroxymethyl)tetrahydro-2H-pyran-4-yl]methyl}-N,4-dimethylbenzamide

理论计算性质

JChem

• Acid pKa: 15.062591
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5117652
• LogD (pH = 7.4): 2.5117655
• Log P: 2.5117655
• 摩尔折射率: 89.0469 cm^3
• 极化性: 34.05805 Å^3
• 极化表面积: 49.77 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: 1
• Log P: 2.11
• LOG S: -3.53
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 4