N-(2H-1,3-benzodioxol-5-ylmethyl)-1-(methoxymethyl)-N-(pentan-3-yl)cyclopropane-1-carboxamide

• ChemBase编号: 587844
• 分子式: C19H27NO4
• 平均质量: 333.42198
• 单一同位素质量: 333.19400835
• SMILES: C1(C(=O)N(Cc2cc3c(OCO3)cc2)C(CC)CC)(CC1)COC
• Canonical SMILES: COCC1(CC1)C(=O)N(C(CC)CC)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H27NO4/c1-4-15(5-2)20(18(21)19(8-9-19)12-22-3)11-14-6-7-16-17(10-14)24-13-23-16/h6-7,10,15H,4-5,8-9,11-13H2,1-3H3
• InChIKey: CNAPKXKLMZKACA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-ylmethyl)-1-(methoxymethyl)-N-(pentan-3-yl)cyclopropane-1-carboxamide
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-ylmethyl)-1-(methoxymethyl)-N-(pentan-3-yl)cyclopropane-1-carboxamide
• 别名: N-(1,3-benzodioxol-5-ylmethyl)-N-(1-ethylpropyl)-1-(methoxymethyl)cyclopropanecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2813637
• LogD (pH = 7.4): 3.281364
• Log P: 3.281364
• 摩尔折射率: 91.2803 cm^3
• 极化性: 36.06554 Å^3
• 极化表面积: 48.0 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: 0
• Log P: 3.14
• LOG S: -4.31
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 8