N-[(3-ethoxyphenyl)methyl]-N-(prop-2-en-1-yl)oxane-4-carboxamide

• ChemBase编号: 336550
• 分子式: C18H25NO3
• 平均质量: 303.396
• 单一同位素质量: 303.18344367
• SMILES: C(=O)(N(Cc1cc(OCC)ccc1)CC=C)C1CCOCC1
• Canonical SMILES: C=CCN(C(=O)C1CCOCC1)Cc1cccc(c1)OCC
• InChI: InChI=1S/C18H25NO3/c1-3-10-19(18(20)16-8-11-21-12-9-16)14-15-6-5-7-17(13-15)22-4-2/h3,5-7,13,16H,1,4,8-12,14H2,2H3
• InChIKey: OITHPHQKARUVBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-ethoxyphenyl)methyl]-N-(prop-2-en-1-yl)oxane-4-carboxamide
• IUPAC传统名: N-[(3-ethoxyphenyl)methyl]-N-(prop-2-en-1-yl)oxane-4-carboxamide
• 别名: N-allyl-N-(3-ethoxybenzyl)tetrahydro-2H-pyran-4-carboxamide

理论计算性质

JChem

• 摩尔折射率: 87.9971 cm^3
• 极化性: 34.028236 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4929287
• LogD (pH = 7.4): 2.4929292
• Log P: 2.4929292

Provided by Chembridge

• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 0
• Log P: 1.82
• LOG S: -2.97