N-ethyl-N-[2-(3-methylphenoxy)ethyl]-3-(pyridin-3-yl)propanamide

• ChemBase编号: 532656
• 分子式: C19H24N2O2
• 平均质量: 312.40606
• 单一同位素质量: 312.18377802
• SMILES: C(=O)(N(CCOc1cc(ccc1)C)CC)CCc1cnccc1
• Canonical SMILES: CCN(C(=O)CCc1cccnc1)CCOc1cccc(c1)C
• InChI: InChI=1S/C19H24N2O2/c1-3-21(12-13-23-18-8-4-6-16(2)14-18)19(22)10-9-17-7-5-11-20-15-17/h4-8,11,14-15H,3,9-10,12-13H2,1-2H3
• InChIKey: PRPQCIVUBWPDKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[2-(3-methylphenoxy)ethyl]-3-(pyridin-3-yl)propanamide
• IUPAC传统名: N-ethyl-N-[2-(3-methylphenoxy)ethyl]-3-(pyridin-3-yl)propanamide
• 别名: N-ethyl-N-[2-(3-methylphenoxy)ethyl]-3-pyridin-3-ylpropanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9006672
• LogD (pH = 7.4): 2.9912567
• Log P: 2.9925787
• 摩尔折射率: 91.7673 cm^3
• 极化性: 35.566788 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: 3.18
• LOG S: -2.9
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 8