N-(4-methyl-2-oxo-2H-chromen-7-yl)-3-(2-methylpiperidin-1-yl)azetidine-1-carboxamide

• ChemBase编号: 630853
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: N1(C(=O)Nc2cc3oc(=O)cc(c3cc2)C)CC(N2C(C)CCCC2)C1
• Canonical SMILES: O=C(N1CC(C1)N1CCCCC1C)Nc1ccc2c(c1)oc(=O)cc2C
• InChI: InChI=1S/C20H25N3O3/c1-13-9-19(24)26-18-10-15(6-7-17(13)18)21-20(25)22-11-16(12-22)23-8-4-3-5-14(23)2/h6-7,9-10,14,16H,3-5,8,11-12H2,1-2H3,(H,21,25)
• InChIKey: ZLMIDTUFLIZFOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-methyl-2-oxo-2H-chromen-7-yl)-3-(2-methylpiperidin-1-yl)azetidine-1-carboxamide
• IUPAC传统名: N-(4-methyl-2-oxochromen-7-yl)-3-(2-methylpiperidin-1-yl)azetidine-1-carboxamide
• 别名: N-(4-methyl-2-oxo-2H-chromen-7-yl)-3-(2-methylpiperidin-1-yl)azetidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.035859
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.13678928
• LogD (pH = 7.4): 1.9014127
• Log P: 2.608099
• 摩尔折射率: 101.4448 cm^3
• 极化性: 38.358673 Å^3
• 极化表面积: 61.88 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: 4
• 质子供体: 1
• Log P: 2.77
• LOG S: -4.16
• 极化表面积: 65.79 Å^2
• 可自由旋转的化学键: 2