N-(6-methoxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-4-yl)pyridine-3-carboxamide

• ChemBase编号: 697558
• 分子式: C18H20N2O3
• 平均质量: 312.363
• 单一同位素质量: 312.14739251
• SMILES: c12C(NC(=O)c3cnccc3)CC(Oc1ccc(c2)OC)(C)C
• Canonical SMILES: COc1ccc2c(c1)C(NC(=O)c1cccnc1)CC(O2)(C)C
• InChI: InChI=1S/C18H20N2O3/c1-18(2)10-15(20-17(21)12-5-4-8-19-11-12)14-9-13(22-3)6-7-16(14)23-18/h4-9,11,15H,10H2,1-3H3,(H,20,21)
• InChIKey: ABEXSUIKOXYCCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(6-methoxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-4-yl)pyridine-3-carboxamide
• IUPAC传统名: N-(6-methoxy-2,2-dimethyl-3,4-dihydro-1-benzopyran-4-yl)pyridine-3-carboxamide
• 别名: N-(6-methoxy-2,2-dimethyl-3,4-dihydro-2H-chromen-4-yl)nicotinamide

理论计算性质

JChem

• Acid pKa: 13.839244
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8793111
• LogD (pH = 7.4): 1.8843095
• Log P: 1.8843739
• 摩尔折射率: 87.0388 cm^3
• 极化性: 33.527714 Å^3
• 极化表面积: 60.45 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: 4
• 质子供体: 1
• Log P: 2.93
• LOG S: -3.98
• 极化表面积: 60.45 Å^2
• 可自由旋转的化学键: 3