1-(methoxymethyl)-N,N-bis(pyridin-3-ylmethyl)cyclobutane-1-carboxamide

• ChemBase编号: 682548
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: C(=O)(N(Cc1cnccc1)Cc1cnccc1)C1(COC)CCC1
• Canonical SMILES: COCC1(CCC1)C(=O)N(Cc1cccnc1)Cc1cccnc1
• InChI: InChI=1S/C19H23N3O2/c1-24-15-19(7-4-8-19)18(23)22(13-16-5-2-9-20-11-16)14-17-6-3-10-21-12-17/h2-3,5-6,9-12H,4,7-8,13-15H2,1H3
• InChIKey: OESOECRCONRGKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(methoxymethyl)-N,N-bis(pyridin-3-ylmethyl)cyclobutane-1-carboxamide
• IUPAC传统名: 1-(methoxymethyl)-N,N-bis(pyridin-3-ylmethyl)cyclobutane-1-carboxamide
• 别名: 1-(methoxymethyl)-N,N-bis(pyridin-3-ylmethyl)cyclobutanecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4288758
• LogD (pH = 7.4): 1.5713809
• Log P: 1.5733997
• 摩尔折射率: 92.1978 cm^3
• 极化性: 35.86275 Å^3
• 极化表面积: 55.32 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: 0
• Log P: 0.35
• LOG S: -1.88
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 7