N-(3-hydroxypropyl)-1-(methoxymethyl)-N-(naphthalen-1-ylmethyl)cyclobutane-1-carboxamide

• ChemBase编号: 543055
• 分子式: C21H27NO3
• 平均质量: 341.44398
• 单一同位素质量: 341.19909373
• SMILES: C(=O)(C1(COC)CCC1)N(Cc1c2c(ccc1)cccc2)CCCO
• Canonical SMILES: OCCCN(C(=O)C1(COC)CCC1)Cc1cccc2c1cccc2
• InChI: InChI=1S/C21H27NO3/c1-25-16-21(11-5-12-21)20(24)22(13-6-14-23)15-18-9-4-8-17-7-2-3-10-19(17)18/h2-4,7-10,23H,5-6,11-16H2,1H3
• InChIKey: ATJAFLRCXREYMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-hydroxypropyl)-1-(methoxymethyl)-N-(naphthalen-1-ylmethyl)cyclobutane-1-carboxamide
• IUPAC传统名: N-(3-hydroxypropyl)-1-(methoxymethyl)-N-(naphthalen-1-ylmethyl)cyclobutane-1-carboxamide
• 别名: N-(3-hydroxypropyl)-1-(methoxymethyl)-N-(1-naphthylmethyl)cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.932505
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6436057
• LogD (pH = 7.4): 2.643606
• Log P: 2.643606
• 摩尔折射率: 99.5069 cm^3
• 极化性: 39.89381 Å^3
• 极化表面积: 49.77 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: 1
• Log P: 2.43
• LOG S: -3.77
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 8