N,3-dimethyl-N-{2-[2-(prop-2-en-1-yl)phenoxy]ethyl}furan-2-carboxamide

• ChemBase编号: 604859
• 分子式: C18H21NO3
• 平均质量: 299.36424
• 单一同位素质量: 299.15214354
• SMILES: c1(C(=O)N(CCOc2c(CC=C)cccc2)C)c(cco1)C
• Canonical SMILES: C=CCc1ccccc1OCCN(C(=O)c1occc1C)C
• InChI: InChI=1S/C18H21NO3/c1-4-7-15-8-5-6-9-16(15)21-13-11-19(3)18(20)17-14(2)10-12-22-17/h4-6,8-10,12H,1,7,11,13H2,2-3H3
• InChIKey: IOLGHWAKORUUHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,3-dimethyl-N-{2-[2-(prop-2-en-1-yl)phenoxy]ethyl}furan-2-carboxamide
• IUPAC传统名: N,3-dimethyl-N-{2-[2-(prop-2-en-1-yl)phenoxy]ethyl}furan-2-carboxamide
• 别名: N-[2-(2-allylphenoxy)ethyl]-N,3-dimethyl-2-furamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.5875266
• LogD (pH = 7.4): 3.5875266
• Log P: 3.5875266
• 摩尔折射率: 87.2014 cm^3
• 极化性: 32.87016 Å^3
• 极化表面积: 42.68 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.61
• LOG S: -4.47
• 极化表面积: 42.68 Å^2
• 可自由旋转的化学键: 7