4-(benzyloxy)-N-methyl-N-[1-(pyridin-4-yl)ethyl]butanamide

• ChemBase编号: 541774
• 分子式: C19H24N2O2
• 平均质量: 312.40606
• 单一同位素质量: 312.18377802
• SMILES: N(C(=O)CCCOCc1ccccc1)(C(c1ccncc1)C)C
• Canonical SMILES: O=C(N(C(c1ccncc1)C)C)CCCOCc1ccccc1
• InChI: InChI=1S/C19H24N2O2/c1-16(18-10-12-20-13-11-18)21(2)19(22)9-6-14-23-15-17-7-4-3-5-8-17/h3-5,7-8,10-13,16H,6,9,14-15H2,1-2H3
• InChIKey: DBTSPIVMAQMULN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(benzyloxy)-N-methyl-N-[1-(pyridin-4-yl)ethyl]butanamide
• IUPAC传统名: 4-(benzyloxy)-N-methyl-N-[1-(pyridin-4-yl)ethyl]butanamide
• 别名: 4-(benzyloxy)-N-methyl-N-(1-pyridin-4-ylethyl)butanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3082442
• LogD (pH = 7.4): 2.4148693
• Log P: 2.416465
• 摩尔折射率: 91.6542 cm^3
• 极化性: 35.65292 Å^3
• 极化表面积: 42.43 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: 0
• Log P: 2.15
• LOG S: -2.01
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 8