N,N-dimethyl-5-[4-(piperidin-3-ylmethyl)benzoyl]-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide

• ChemBase编号: 581353
• 分子式: C22H28N4O3
• 平均质量: 396.48272
• 单一同位素质量: 396.21614078
• SMILES: c1(c2CN(C(=O)c3ccc(CC4CNCCC4)cc3)CCc2on1)C(=O)N(C)C
• Canonical SMILES: CN(C(=O)c1noc2c1CN(CC2)C(=O)c1ccc(cc1)CC1CCCNC1)C
• InChI: InChI=1S/C22H28N4O3/c1-25(2)22(28)20-18-14-26(11-9-19(18)29-24-20)21(27)17-7-5-15(6-8-17)12-16-4-3-10-23-13-16/h5-8,16,23H,3-4,9-14H2,1-2H3
• InChIKey: QKSPVUXWLXDQBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-5-[4-(piperidin-3-ylmethyl)benzoyl]-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide
• IUPAC传统名: N,N-dimethyl-5-[4-(piperidin-3-ylmethyl)benzoyl]-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide
• 别名: N,N-dimethyl-5-[4-(3-piperidinylmethyl)benzoyl]-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8240348
• LogD (pH = 7.4): -1.2584327
• Log P: 1.402875
• 摩尔折射率: 112.7267 cm^3
• 极化性: 41.842945 Å^3
• 极化表面积: 78.68 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.91
• LOG S: -2.62
• 极化表面积: 78.68 Å^2
• 可自由旋转的化学键: 4