1-(methoxymethyl)-N-[(3-methoxyphenyl)methyl]-N-(prop-2-en-1-yl)cyclobutane-1-carboxamide

• ChemBase编号: 385526
• 分子式: C18H25NO3
• 平均质量: 303.396
• 单一同位素质量: 303.18344367
• SMILES: C(=O)(C1(COC)CCC1)N(Cc1cc(OC)ccc1)CC=C
• Canonical SMILES: C=CCN(C(=O)C1(CCC1)COC)Cc1cccc(c1)OC
• InChI: InChI=1S/C18H25NO3/c1-4-11-19(13-15-7-5-8-16(12-15)22-3)17(20)18(14-21-2)9-6-10-18/h4-5,7-8,12H,1,6,9-11,13-14H2,2-3H3
• InChIKey: IFLPHLJYJCOYIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(methoxymethyl)-N-[(3-methoxyphenyl)methyl]-N-(prop-2-en-1-yl)cyclobutane-1-carboxamide
• IUPAC传统名: 1-(methoxymethyl)-N-[(3-methoxyphenyl)methyl]-N-(prop-2-en-1-yl)cyclobutane-1-carboxamide
• 别名: N-allyl-N-(3-methoxybenzyl)-1-(methoxymethyl)cyclobutanecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8578498
• LogD (pH = 7.4): 2.85785
• Log P: 2.85785
• 摩尔折射率: 87.5249 cm^3
• 极化性: 34.0284 Å^3
• 极化表面积: 38.77 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: 2.93
• LOG S: -3.92
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 8