4-methoxy-N-[(3-methylthiophen-2-yl)methyl]-N-(pyridin-2-ylmethyl)cyclohexane-1-carboxamide

• ChemBase编号: 732740
• 分子式: C20H26N2O2S
• 平均质量: 358.49764
• 单一同位素质量: 358.17149908
• SMILES: N(C(=O)C1CCC(CC1)OC)(Cc1c(ccs1)C)Cc1ncccc1
• Canonical SMILES: COC1CCC(CC1)C(=O)N(Cc1sccc1C)Cc1ccccn1
• InChI: InChI=1S/C20H26N2O2S/c1-15-10-12-25-19(15)14-22(13-17-5-3-4-11-21-17)20(23)16-6-8-18(24-2)9-7-16/h3-5,10-12,16,18H,6-9,13-14H2,1-2H3
• InChIKey: OLAIMPUWLVXRHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-N-[(3-methylthiophen-2-yl)methyl]-N-(pyridin-2-ylmethyl)cyclohexane-1-carboxamide
• IUPAC传统名: 4-methoxy-N-[(3-methylthiophen-2-yl)methyl]-N-(pyridin-2-ylmethyl)cyclohexane-1-carboxamide
• 别名: 4-methoxy-N-[(3-methyl-2-thienyl)methyl]-N-(pyridin-2-ylmethyl)cyclohexanecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5083506
• LogD (pH = 7.4): 3.5257952
• Log P: 3.5260224
• 摩尔折射率: 100.3594 cm^3
• 极化性: 39.016335 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.75
• LOG S: -2.01
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 6