5-chloro-N-{[1-(hydroxymethyl)cyclobutyl]methyl}-N-methylnaphthalene-1-carboxamide

• ChemBase编号: 622539
• 分子式: C18H20ClNO2
• 平均质量: 317.8099
• 单一同位素质量: 317.11825657
• SMILES: C(=O)(c1c2c(c(Cl)ccc2)ccc1)N(CC1(CO)CCC1)C
• Canonical SMILES: OCC1(CCC1)CN(C(=O)c1cccc2c1cccc2Cl)C
• InChI: InChI=1S/C18H20ClNO2/c1-20(11-18(12-21)9-4-10-18)17(22)15-7-2-6-14-13(15)5-3-8-16(14)19/h2-3,5-8,21H,4,9-12H2,1H3
• InChIKey: HIAFHCNKUQKQOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-N-{[1-(hydroxymethyl)cyclobutyl]methyl}-N-methylnaphthalene-1-carboxamide
• IUPAC传统名: 5-chloro-N-{[1-(hydroxymethyl)cyclobutyl]methyl}-N-methylnaphthalene-1-carboxamide
• 别名: 5-chloro-N-{[1-(hydroxymethyl)cyclobutyl]methyl}-N-methyl-1-naphthamide

理论计算性质

JChem

• Acid pKa: 15.070519
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.1871352
• LogD (pH = 7.4): 3.1871352
• Log P: 3.1871352
• 摩尔折射率: 88.9006 cm^3
• 极化性: 35.318485 Å^3
• 极化表面积: 40.54 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: 2
• 质子供体: 1
• Log P: 2.56
• LOG S: -3.7
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 4