N'-{[4-(cyclobutylmethoxy)phenyl]methyl}-N'-cyclopropyl-N,N-dimethylbutanediamide

• ChemBase编号: 682927
• 分子式: C21H30N2O3
• 平均质量: 358.4745
• 单一同位素质量: 358.22564283
• SMILES: N(C1CC1)(C(=O)CCC(=O)N(C)C)Cc1ccc(OCC2CCC2)cc1
• Canonical SMILES: O=C(N(C1CC1)Cc1ccc(cc1)OCC1CCC1)CCC(=O)N(C)C
• InChI: InChI=1S/C21H30N2O3/c1-22(2)20(24)12-13-21(25)23(18-8-9-18)14-16-6-10-19(11-7-16)26-15-17-4-3-5-17/h6-7,10-11,17-18H,3-5,8-9,12-15H2,1-2H3
• InChIKey: CKAMWDXQQLPRII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-{[4-(cyclobutylmethoxy)phenyl]methyl}-N'-cyclopropyl-N,N-dimethylbutanediamide
• IUPAC传统名: N'-{[4-(cyclobutylmethoxy)phenyl]methyl}-N'-cyclopropyl-N,N-dimethylsuccinamide
• 别名: N-[4-(cyclobutylmethoxy)benzyl]-N-cyclopropyl-N',N'-dimethylsuccinamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1398482
• LogD (pH = 7.4): 2.1398485
• Log P: 2.1398485
• 摩尔折射率: 101.5982 cm^3
• 极化性: 39.58397 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 2.88
• LOG S: -3.01
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 9