N-cyclopropyl-2,5-dimethoxy-N-{[3-(2-methylpropoxy)phenyl]methyl}benzamide

• ChemBase编号: 819451
• 分子式: C23H29NO4
• 平均质量: 383.48066
• 单一同位素质量: 383.20965841
• SMILES: C(=O)(c1c(ccc(c1)OC)OC)N(C1CC1)Cc1cc(OCC(C)C)ccc1
• Canonical SMILES: COc1ccc(cc1C(=O)N(C1CC1)Cc1cccc(c1)OCC(C)C)OC
• InChI: InChI=1S/C23H29NO4/c1-16(2)15-28-20-7-5-6-17(12-20)14-24(18-8-9-18)23(25)21-13-19(26-3)10-11-22(21)27-4/h5-7,10-13,16,18H,8-9,14-15H2,1-4H3
• InChIKey: LHXABCYZNKPACY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2,5-dimethoxy-N-{[3-(2-methylpropoxy)phenyl]methyl}benzamide
• IUPAC传统名: N-cyclopropyl-2,5-dimethoxy-N-{[3-(2-methylpropoxy)phenyl]methyl}benzamide
• 别名: N-cyclopropyl-N-(3-isobutoxybenzyl)-2,5-dimethoxybenzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.2325654
• LogD (pH = 7.4): 4.2325654
• Log P: 4.2325654
• 摩尔折射率: 109.8874 cm^3
• 极化性: 42.465397 Å^3
• 极化表面积: 48.0 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: 4.76
• LOG S: -4.62
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 6