N-[(3-ethoxyphenyl)methyl]-2-(morpholin-2-yl)-N-(prop-2-en-1-yl)acetamide

• ChemBase编号: 853975
• 分子式: C18H26N2O3
• 平均质量: 318.41064
• 单一同位素质量: 318.1943427
• SMILES: C(=O)(CC1OCCNC1)N(Cc1cc(OCC)ccc1)CC=C
• Canonical SMILES: C=CCN(C(=O)CC1CNCCO1)Cc1cccc(c1)OCC
• InChI: InChI=1S/C18H26N2O3/c1-3-9-20(18(21)12-17-13-19-8-10-23-17)14-15-6-5-7-16(11-15)22-4-2/h3,5-7,11,17,19H,1,4,8-10,12-14H2,2H3
• InChIKey: DIJWHFGQKBUSTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-ethoxyphenyl)methyl]-2-(morpholin-2-yl)-N-(prop-2-en-1-yl)acetamide
• IUPAC传统名: N-[(3-ethoxyphenyl)methyl]-2-(morpholin-2-yl)-N-(prop-2-en-1-yl)acetamide
• 别名: N-allyl-N-(3-ethoxybenzyl)-2-morpholin-2-ylacetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1080433
• LogD (pH = 7.4): 0.5807864
• Log P: 1.6586534
• 摩尔折射率: 90.8248 cm^3
• 极化性: 35.555195 Å^3
• 极化表面积: 50.8 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: 2.17
• LOG S: -3.37
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 8