N-(2H-1,3-benzodioxol-5-ylmethyl)-6-({methyl[(5-methylfuran-2-yl)methyl]amino}methyl)-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 784324
• 分子式: C22H23N3O5
• 平均质量: 409.43512
• 单一同位素质量: 409.16377085
• SMILES: c1(c(=O)[nH]c(cc1)CN(Cc1oc(cc1)C)C)C(=O)NCc1cc2c(OCO2)cc1
• Canonical SMILES: CN(Cc1ccc(c(=O)[nH]1)C(=O)NCc1ccc2c(c1)OCO2)Cc1ccc(o1)C
• InChI: InChI=1S/C22H23N3O5/c1-14-3-6-17(30-14)12-25(2)11-16-5-7-18(22(27)24-16)21(26)23-10-15-4-8-19-20(9-15)29-13-28-19/h3-9H,10-13H2,1-2H3,(H,23,26)(H,24,27)
• InChIKey: OGQGJFOENHNXRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-ylmethyl)-6-({methyl[(5-methylfuran-2-yl)methyl]amino}methyl)-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-ylmethyl)-6-({methyl[(5-methylfuran-2-yl)methyl]amino}methyl)-2-oxo-1H-pyridine-3-carboxamide
• 别名: N-(1,3-benzodioxol-5-ylmethyl)-6-({methyl[(5-methyl-2-furyl)methyl]amino}methyl)-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.167449
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.29266462
• LogD (pH = 7.4): 1.0702633
• Log P: 1.2167354
• 摩尔折射率: 112.4608 cm^3
• 极化性: 42.19086 Å^3
• 极化表面积: 93.04 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: 6
• 质子供体: 2
• Log P: 1.34
• LOG S: -3.33
• 极化表面积: 96.8 Å^2
• 可自由旋转的化学键: 7