N-{3,4-dihydrospiro[1-benzopyran-2,1'-cyclohexane]-4-yl}-6-oxo-1,6-dihydropyridine-2-carboxamide

• ChemBase编号: 567466
• 分子式: C20H22N2O3
• 平均质量: 338.40028
• 单一同位素质量: 338.16304257
• SMILES: C1(NC(=O)c2[nH]c(=O)ccc2)c2c(OC3(C1)CCCCC3)cccc2
• Canonical SMILES: O=c1cccc([nH]1)C(=O)NC1CC2(CCCCC2)Oc2c1cccc2
• InChI: InChI=1S/C20H22N2O3/c23-18-10-6-8-15(21-18)19(24)22-16-13-20(11-4-1-5-12-20)25-17-9-3-2-7-14(16)17/h2-3,6-10,16H,1,4-5,11-13H2,(H,21,23)(H,22,24)
• InChIKey: VTSMQOWPHBUBJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3,4-dihydrospiro[1-benzopyran-2,1'-cyclohexane]-4-yl}-6-oxo-1,6-dihydropyridine-2-carboxamide
• IUPAC传统名: N-{3,4-dihydrospiro[1-benzopyran-2,1'-cyclohexane]-4-yl}-6-oxo-1H-pyridine-2-carboxamide
• 别名: N-(3,4-dihydrospiro[chromene-2,1'-cyclohexan]-4-yl)-6-oxo-1,6-dihydropyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.574561
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.299232
• LogD (pH = 7.4): 2.2967
• Log P: 2.299265
• 摩尔折射率: 96.6157 cm^3
• 极化性: 36.53192 Å^3
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.26
• LOG S: -3.6
• 极化表面积: 71.19 Å^2
• 可自由旋转的化学键: 2