N-cyclopropyl-3-ethoxy-4-(prop-2-en-1-yloxy)-N-(pyridin-3-ylmethyl)benzamide

• ChemBase编号: 711993
• 分子式: C21H24N2O3
• 平均质量: 352.42686
• 单一同位素质量: 352.17869264
• SMILES: C(=O)(N(C1CC1)Cc1cnccc1)c1cc(c(cc1)OCC=C)OCC
• Canonical SMILES: C=CCOc1ccc(cc1OCC)C(=O)N(C1CC1)Cc1cccnc1
• InChI: InChI=1S/C21H24N2O3/c1-3-12-26-19-10-7-17(13-20(19)25-4-2)21(24)23(18-8-9-18)15-16-6-5-11-22-14-16/h3,5-7,10-11,13-14,18H,1,4,8-9,12,15H2,2H3
• InChIKey: YIGUPIKGMOSYIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-ethoxy-4-(prop-2-en-1-yloxy)-N-(pyridin-3-ylmethyl)benzamide
• IUPAC传统名: N-cyclopropyl-3-ethoxy-4-(prop-2-en-1-yloxy)-N-(pyridin-3-ylmethyl)benzamide
• 别名: 4-(allyloxy)-N-cyclopropyl-3-ethoxy-N-(pyridin-3-ylmethyl)benzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.944066
• LogD (pH = 7.4): 3.0153093
• Log P: 3.0163188
• 摩尔折射率: 101.4344 cm^3
• 极化性: 38.806835 Å^3
• 极化表面积: 51.66 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: 4
• 质子供体: 0
• Log P: 2.85
• LOG S: -2.91
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 9