N-[2-(2-methoxyphenoxy)ethyl]-N-methyl-2-[(prop-2-en-1-yl)amino]benzamide

• ChemBase编号: 794442
• 分子式: C20H24N2O3
• 平均质量: 340.41616
• 单一同位素质量: 340.17869264
• SMILES: C(=O)(c1c(NCC=C)cccc1)N(CCOc1c(OC)cccc1)C
• Canonical SMILES: C=CCNc1ccccc1C(=O)N(CCOc1ccccc1OC)C
• InChI: InChI=1S/C20H24N2O3/c1-4-13-21-17-10-6-5-9-16(17)20(23)22(2)14-15-25-19-12-8-7-11-18(19)24-3/h4-12,21H,1,13-15H2,2-3H3
• InChIKey: OTXIEMACEHNYTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-methoxyphenoxy)ethyl]-N-methyl-2-[(prop-2-en-1-yl)amino]benzamide
• IUPAC传统名: N-[2-(2-methoxyphenoxy)ethyl]-N-methyl-2-(prop-2-en-1-ylamino)benzamide
• 别名: 2-(allylamino)-N-[2-(2-methoxyphenoxy)ethyl]-N-methylbenzamide

理论计算性质

JChem

• Acid pKa: 17.934814
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6111004
• LogD (pH = 7.4): 3.6116376
• Log P: 3.6116445
• 摩尔折射率: 101.3017 cm^3
• 极化性: 37.897972 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.43
• LOG S: -4.61
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 9