N-(3-{[(2H-1,3-benzodioxol-5-ylmethyl)(cyclopropyl)carbamoyl]methoxy}phenyl)propanamide

• ChemBase编号: 765127
• 分子式: C22H24N2O5
• 平均质量: 396.43636
• 单一同位素质量: 396.16852188
• SMILES: N(C1CC1)(C(=O)COc1cc(NC(=O)CC)ccc1)Cc1cc2c(OCO2)cc1
• Canonical SMILES: CCC(=O)Nc1cccc(c1)OCC(=O)N(C1CC1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H24N2O5/c1-2-21(25)23-16-4-3-5-18(11-16)27-13-22(26)24(17-7-8-17)12-15-6-9-19-20(10-15)29-14-28-19/h3-6,9-11,17H,2,7-8,12-14H2,1H3,(H,23,25)
• InChIKey: OVASJVYDIOKJEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-{[(2H-1,3-benzodioxol-5-ylmethyl)(cyclopropyl)carbamoyl]methoxy}phenyl)propanamide
• IUPAC传统名: N-(3-{[(2H-1,3-benzodioxol-5-ylmethyl)(cyclopropyl)carbamoyl]methoxy}phenyl)propanamide
• 别名: N-(3-{2-[(1,3-benzodioxol-5-ylmethyl)(cyclopropyl)amino]-2-oxoethoxy}phenyl)propanamide

理论计算性质

JChem

• Acid pKa: 13.791195
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6854846
• LogD (pH = 7.4): 2.6854846
• Log P: 2.6854846
• 摩尔折射率: 107.302 cm^3
• 极化性: 41.332523 Å^3
• 极化表面积: 77.1 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: 5
• 质子供体: 1
• Log P: 2.58
• LOG S: -4.29
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 8