methyl 3-[(2-butyl-4-methyl-3-oxopiperazine-1-carbonyl)amino]-4-methoxybenzoate

• ChemBase编号: 469265
• 分子式: C19H27N3O5
• 平均质量: 377.43478
• 单一同位素质量: 377.19507098
• SMILES: N1(C(=O)Nc2cc(C(=O)OC)ccc2OC)C(C(=O)N(CC1)C)CCCC
• Canonical SMILES: CCCCC1N(CCN(C1=O)C)C(=O)Nc1cc(ccc1OC)C(=O)OC
• InChI: InChI=1S/C19H27N3O5/c1-5-6-7-15-17(23)21(2)10-11-22(15)19(25)20-14-12-13(18(24)27-4)8-9-16(14)26-3/h8-9,12,15H,5-7,10-11H2,1-4H3,(H,20,25)
• InChIKey: OQAWQCZDUHBXQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(2-butyl-4-methyl-3-oxopiperazine-1-carbonyl)amino]-4-methoxybenzoate
• IUPAC传统名: methyl 3-(2-butyl-4-methyl-3-oxopiperazine-1-carbonylamino)-4-methoxybenzoate
• 别名: methyl 3-{[(2-butyl-4-methyl-3-oxopiperazin-1-yl)carbonyl]amino}-4-methoxybenzoate

理论计算性质

JChem

• Acid pKa: 11.618751
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.09786
• LogD (pH = 7.4): 2.0978353
• Log P: 2.0978603
• 摩尔折射率: 101.8307 cm^3
• 极化性: 38.554634 Å^3
• 极化表面积: 88.18 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: 5
• 质子供体: 1
• Log P: 2.31
• LOG S: -3.92
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 7