3-butanamido-N-[2-methoxy-1-(pyridin-2-yl)ethyl]-N-methylbenzamide

• ChemBase编号: 360961
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: C(=O)(N(C(c1ncccc1)COC)C)c1cc(NC(=O)CCC)ccc1
• Canonical SMILES: COCC(N(C(=O)c1cccc(c1)NC(=O)CCC)C)c1ccccn1
• InChI: InChI=1S/C20H25N3O3/c1-4-8-19(24)22-16-10-7-9-15(13-16)20(25)23(2)18(14-26-3)17-11-5-6-12-21-17/h5-7,9-13,18H,4,8,14H2,1-3H3,(H,22,24)
• InChIKey: MVIZCYVOWLPSOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-butanamido-N-[2-methoxy-1-(pyridin-2-yl)ethyl]-N-methylbenzamide
• IUPAC传统名: 3-butanamido-N-[2-methoxy-1-(pyridin-2-yl)ethyl]-N-methylbenzamide
• 别名: 3-(butyrylamino)-N-(2-methoxy-1-pyridin-2-ylethyl)-N-methylbenzamide

理论计算性质

JChem

• Acid pKa: 13.826975
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3949606
• LogD (pH = 7.4): 2.4071486
• Log P: 2.4073064
• 摩尔折射率: 101.743 cm^3
• 极化性: 38.474957 Å^3
• 极化表面积: 71.53 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: 4
• 质子供体: 1
• Log P: 1.79
• LOG S: -2.02
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 8