N-[(3,4-dimethoxyphenyl)methyl]-N-(pyridin-2-ylmethyl)cyclobutanecarboxamide

• ChemBase编号: 405352
• 分子式: C20H24N2O3
• 平均质量: 340.41616
• 单一同位素质量: 340.17869264
• SMILES: N(C(=O)C1CCC1)(Cc1cc(c(cc1)OC)OC)Cc1ncccc1
• Canonical SMILES: COc1cc(ccc1OC)CN(C(=O)C1CCC1)Cc1ccccn1
• InChI: InChI=1S/C20H24N2O3/c1-24-18-10-9-15(12-19(18)25-2)13-22(20(23)16-6-5-7-16)14-17-8-3-4-11-21-17/h3-4,8-12,16H,5-7,13-14H2,1-2H3
• InChIKey: FVUOJGXSSIESSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,4-dimethoxyphenyl)methyl]-N-(pyridin-2-ylmethyl)cyclobutanecarboxamide
• IUPAC传统名: N-[(3,4-dimethoxyphenyl)methyl]-N-(pyridin-2-ylmethyl)cyclobutanecarboxamide
• 别名: N-(3,4-dimethoxybenzyl)-N-(2-pyridinylmethyl)cyclobutanecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6211596
• LogD (pH = 7.4): 2.6386044
• Log P: 2.6388319
• 摩尔折射率: 95.732 cm^3
• 极化性: 37.423584 Å^3
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.6
• LOG S: -2.97
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 5