methyl 3-(cyclobutylmethoxy)-5-{methyl[1-(pyridin-3-yl)ethyl]carbamoyl}benzoate

• ChemBase编号: 724199
• 分子式: C22H26N2O4
• 平均质量: 382.45284
• 单一同位素质量: 382.18925732
• SMILES: C(=O)(N(C(c1cnccc1)C)C)c1cc(C(=O)OC)cc(c1)OCC1CCC1
• Canonical SMILES: COC(=O)c1cc(OCC2CCC2)cc(c1)C(=O)N(C(c1cccnc1)C)C
• InChI: InChI=1S/C22H26N2O4/c1-15(17-8-5-9-23-13-17)24(2)21(25)18-10-19(22(26)27-3)12-20(11-18)28-14-16-6-4-7-16/h5,8-13,15-16H,4,6-7,14H2,1-3H3
• InChIKey: LQRZNAGPGPACKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(cyclobutylmethoxy)-5-{methyl[1-(pyridin-3-yl)ethyl]carbamoyl}benzoate
• IUPAC传统名: methyl 3-(cyclobutylmethoxy)-5-{methyl[1-(pyridin-3-yl)ethyl]carbamoyl}benzoate
• 别名: methyl 3-(cyclobutylmethoxy)-5-({methyl[1-(3-pyridinyl)ethyl]amino}carbonyl)benzoate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1967049
• LogD (pH = 7.4): 3.2646084
• Log P: 3.2655656
• 摩尔折射率: 106.8358 cm^3
• 极化性: 40.957047 Å^3
• 极化表面积: 68.73 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: 0
• Log P: 3.32
• LOG S: -3.52
• 极化表面积: 68.73 Å^2
• 可自由旋转的化学键: 8