5-chloro-N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-6-oxo-1,6-dihydropyridine-3-carboxamide

• ChemBase编号: 666991
• 分子式: C16H15ClN2O3
• 平均质量: 318.7549
• 单一同位素质量: 318.07712003
• SMILES: c1(cc(c(=O)[nH]c1)Cl)C(=O)NCC1Cc2c(OC1)cccc2
• Canonical SMILES: O=C(c1c[nH]c(=O)c(c1)Cl)NCC1COc2c(C1)cccc2
• InChI: InChI=1S/C16H15ClN2O3/c17-13-6-12(8-19-16(13)21)15(20)18-7-10-5-11-3-1-2-4-14(11)22-9-10/h1-4,6,8,10H,5,7,9H2,(H,18,20)(H,19,21)
• InChIKey: TWJDSYOMOZFWHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-6-oxo-1,6-dihydropyridine-3-carboxamide
• IUPAC传统名: 5-chloro-N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-6-oxo-1H-pyridine-3-carboxamide
• 别名: 5-chloro-N-(3,4-dihydro-2H-chromen-3-ylmethyl)-6-oxo-1,6-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.243628
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3178244
• LogD (pH = 7.4): 1.3124229
• Log P: 1.3178946
• 摩尔折射率: 84.0267 cm^3
• 极化性: 31.778246 Å^3
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.77
• LOG S: -2.18
• 极化表面积: 71.19 Å^2
• 可自由旋转的化学键: 3