methyl 4-({[(1-ethylpyrrolidin-2-yl)methyl]carbamoyl}amino)-3-methylbenzoate

• ChemBase编号: 632330
• 分子式: C17H25N3O3
• 平均质量: 319.3987
• 单一同位素质量: 319.18959168
• SMILES: C(=O)(Nc1c(cc(C(=O)OC)cc1)C)NCC1N(CCC1)CC
• Canonical SMILES: CCN1CCCC1CNC(=O)Nc1ccc(cc1C)C(=O)OC
• InChI: InChI=1S/C17H25N3O3/c1-4-20-9-5-6-14(20)11-18-17(22)19-15-8-7-13(10-12(15)2)16(21)23-3/h7-8,10,14H,4-6,9,11H2,1-3H3,(H2,18,19,22)
• InChIKey: ZGDZHTSMRWDAPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-({[(1-ethylpyrrolidin-2-yl)methyl]carbamoyl}amino)-3-methylbenzoate
• IUPAC传统名: methyl 4-({[(1-ethylpyrrolidin-2-yl)methyl]carbamoyl}amino)-3-methylbenzoate
• 别名: methyl 4-[({[(1-ethylpyrrolidin-2-yl)methyl]amino}carbonyl)amino]-3-methylbenzoate

理论计算性质

JChem

• Acid pKa: 12.896
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.61480373
• LogD (pH = 7.4): 1.0677818
• Log P: 2.459002
• 摩尔折射率: 91.5398 cm^3
• 极化性: 34.381985 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.95
• LOG S: -4.05
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6