4-({5-[(2H-1,3-benzodioxol-5-ylmethyl)carbamoyl]-6-oxo-1,6-dihydropyridin-2-yl}methyl)morpholine-2-carboxamide

• ChemBase编号: 745674
• 分子式: C20H22N4O6
• 平均质量: 414.41188
• 单一同位素质量: 414.15393444
• SMILES: c1(c(=O)[nH]c(cc1)CN1CC(C(=O)N)OCC1)C(=O)NCc1cc2c(OCO2)cc1
• Canonical SMILES: NC(=O)C1OCCN(C1)Cc1ccc(c(=O)[nH]1)C(=O)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H22N4O6/c21-18(25)17-10-24(5-6-28-17)9-13-2-3-14(20(27)23-13)19(26)22-8-12-1-4-15-16(7-12)30-11-29-15/h1-4,7,17H,5-6,8-11H2,(H2,21,25)(H,22,26)(H,23,27)
• InChIKey: YLUBCOCJOWBZLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({5-[(2H-1,3-benzodioxol-5-ylmethyl)carbamoyl]-6-oxo-1,6-dihydropyridin-2-yl}methyl)morpholine-2-carboxamide
• IUPAC传统名: 4-({5-[(2H-1,3-benzodioxol-5-ylmethyl)carbamoyl]-6-oxo-1H-pyridin-2-yl}methyl)morpholine-2-carboxamide
• 别名: 4-[(5-{[(1,3-benzodioxol-5-ylmethyl)amino]carbonyl}-6-oxo-1,6-dihydropyridin-2-yl)methyl]morpholine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 10.1663
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -1.5519384
• LogD (pH = 7.4): -1.1135257
• Log P: -1.1030492
• 摩尔折射率: 107.0342 cm^3
• 极化性: 40.740845 Å^3
• 极化表面积: 132.22 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: 7
• 质子供体: 3
• Log P: -1.77
• LOG S: -2.02
• 极化表面积: 135.98 Å^2
• 可自由旋转的化学键: 6