methyl 3-({[2-(dimethylamino)-2-(5-methylfuran-2-yl)ethyl]carbamoyl}amino)-4-methoxybenzoate

• ChemBase编号: 372124
• 分子式: C19H25N3O5
• 平均质量: 375.4189
• 单一同位素质量: 375.17942092
• SMILES: c1(oc(cc1)C)C(CNC(=O)Nc1cc(C(=O)OC)ccc1OC)N(C)C
• Canonical SMILES: COC(=O)c1ccc(c(c1)NC(=O)NCC(c1ccc(o1)C)N(C)C)OC
• InChI: InChI=1S/C19H25N3O5/c1-12-6-8-17(27-12)15(22(2)3)11-20-19(24)21-14-10-13(18(23)26-5)7-9-16(14)25-4/h6-10,15H,11H2,1-5H3,(H2,20,21,24)
• InChIKey: KFPKMFOLXGMHAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-({[2-(dimethylamino)-2-(5-methylfuran-2-yl)ethyl]carbamoyl}amino)-4-methoxybenzoate
• IUPAC传统名: methyl 3-({[2-(dimethylamino)-2-(5-methylfuran-2-yl)ethyl]carbamoyl}amino)-4-methoxybenzoate
• 别名: methyl 3-[({[2-(dimethylamino)-2-(5-methyl-2-furyl)ethyl]amino}carbonyl)amino]-4-methoxybenzoate

理论计算性质

JChem

• Acid pKa: 11.784307
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.049847424
• LogD (pH = 7.4): 1.6145104
• Log P: 2.0095851
• 摩尔折射率: 102.8254 cm^3
• 极化性: 38.59761 Å^3
• 极化表面积: 93.04 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: 6
• 质子供体: 2
• Log P: 3.27
• LOG S: -4.73
• 极化表面积: 93.04 Å^2
• 可自由旋转的化学键: 8