1-(methoxymethyl)-N-[(5-methylthiophen-2-yl)methyl]-N-(pyridin-4-ylmethyl)cyclobutane-1-carboxamide

• ChemBase编号: 789999
• 分子式: C19H24N2O2S
• 平均质量: 344.47106
• 单一同位素质量: 344.15584902
• SMILES: C(=O)(N(Cc1sc(cc1)C)Cc1ccncc1)C1(COC)CCC1
• Canonical SMILES: COCC1(CCC1)C(=O)N(Cc1ccc(s1)C)Cc1ccncc1
• InChI: InChI=1S/C19H24N2O2S/c1-15-4-5-17(24-15)13-21(12-16-6-10-20-11-7-16)18(22)19(14-23-2)8-3-9-19/h4-7,10-11H,3,8-9,12-14H2,1-2H3
• InChIKey: QNUTVWSGDXRBHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(methoxymethyl)-N-[(5-methylthiophen-2-yl)methyl]-N-(pyridin-4-ylmethyl)cyclobutane-1-carboxamide
• IUPAC传统名: 1-(methoxymethyl)-N-[(5-methylthiophen-2-yl)methyl]-N-(pyridin-4-ylmethyl)cyclobutane-1-carboxamide
• 别名: 1-(methoxymethyl)-N-[(5-methyl-2-thienyl)methyl]-N-(pyridin-4-ylmethyl)cyclobutanecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.240214
• LogD (pH = 7.4): 3.3481948
• Log P: 3.3498144
• 摩尔折射率: 96.3009 cm^3
• 极化性: 37.179058 Å^3
• 极化表面积: 42.43 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: 3
• 质子供体: 0
• Log P: 1.98
• LOG S: -2.1
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 7