methyl 3-methyl-4-({[4-(oxolan-2-yl)butyl]carbamoyl}amino)benzoate

• ChemBase编号: 613304
• 分子式: C18H26N2O4
• 平均质量: 334.41004
• 单一同位素质量: 334.18925732
• SMILES: C(=O)(Nc1c(cc(C(=O)OC)cc1)C)NCCCCC1OCCC1
• Canonical SMILES: COC(=O)c1ccc(c(c1)C)NC(=O)NCCCCC1CCCO1
• InChI: InChI=1S/C18H26N2O4/c1-13-12-14(17(21)23-2)8-9-16(13)20-18(22)19-10-4-3-6-15-7-5-11-24-15/h8-9,12,15H,3-7,10-11H2,1-2H3,(H2,19,20,22)
• InChIKey: JURSQNJJRJSEQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-methyl-4-({[4-(oxolan-2-yl)butyl]carbamoyl}amino)benzoate
• IUPAC传统名: methyl 3-methyl-4-({[4-(oxolan-2-yl)butyl]carbamoyl}amino)benzoate
• 别名: methyl 3-methyl-4-[({[4-(tetrahydrofuran-2-yl)butyl]amino}carbonyl)amino]benzoate

理论计算性质

JChem

• Acid pKa: 12.904355
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.0584652
• LogD (pH = 7.4): 3.0584638
• Log P: 3.0584652
• 摩尔折射率: 93.9266 cm^3
• 极化性: 35.401585 Å^3
• 极化表面积: 76.66 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: 4
• 质子供体: 2
• Log P: 3.11
• LOG S: -4.29
• 极化表面积: 76.66 Å^2
• 可自由旋转的化学键: 8