N-(4-{[ethyl(oxan-2-ylmethyl)carbamoyl]methyl}phenyl)butanamide

• ChemBase编号: 515356
• 分子式: C20H30N2O3
• 平均质量: 346.4638
• 单一同位素质量: 346.22564283
• SMILES: C(=O)(N(CC1OCCCC1)CC)Cc1ccc(NC(=O)CCC)cc1
• Canonical SMILES: CCCC(=O)Nc1ccc(cc1)CC(=O)N(CC1CCCCO1)CC
• InChI: InChI=1S/C20H30N2O3/c1-3-7-19(23)21-17-11-9-16(10-12-17)14-20(24)22(4-2)15-18-8-5-6-13-25-18/h9-12,18H,3-8,13-15H2,1-2H3,(H,21,23)
• InChIKey: RWIGSPNMOWQXGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-{[ethyl(oxan-2-ylmethyl)carbamoyl]methyl}phenyl)butanamide
• IUPAC传统名: N-(4-{[ethyl(oxan-2-ylmethyl)carbamoyl]methyl}phenyl)butanamide
• 别名: N-(4-{2-[ethyl(tetrahydro-2H-pyran-2-ylmethyl)amino]-2-oxoethyl}phenyl)butanamide

理论计算性质

JChem

• Acid pKa: 14.1877165
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8541842
• LogD (pH = 7.4): 2.8541842
• Log P: 2.8541842
• 摩尔折射率: 100.6764 cm^3
• 极化性: 38.47472 Å^3
• 极化表面积: 58.64 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: 2.91
• LOG S: -4.21
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 8