N-[1-(1H-imidazol-4-ylmethyl)azepan-4-yl]-3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide

• ChemBase编号: 464812
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: c12c(onc2C)nc(cc1C(=O)NC1CCN(Cc2nc[nH]c2)CCC1)C
• Canonical SMILES: Cc1nc2onc(c2c(c1)C(=O)NC1CCCN(CC1)Cc1nc[nH]c1)C
• InChI: InChI=1S/C19H24N6O2/c1-12-8-16(17-13(2)24-27-19(17)22-12)18(26)23-14-4-3-6-25(7-5-14)10-15-9-20-11-21-15/h8-9,11,14H,3-7,10H2,1-2H3,(H,20,21)(H,23,26)
• InChIKey: CKYNOAQGRXCKPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1H-imidazol-4-ylmethyl)azepan-4-yl]-3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
• IUPAC传统名: N-[1-(1H-imidazol-4-ylmethyl)azepan-4-yl]-3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
• 别名: N-[1-(1H-imidazol-4-ylmethyl)-4-azepanyl]-3,6-dimethylisoxazolo[5,4-b]pyridine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.880092
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.8985212
• LogD (pH = 7.4): -0.36300033
• Log P: 0.07515921
• 摩尔折射率: 101.9224 cm^3
• 极化性: 38.752922 Å^3
• 极化表面积: 99.94 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: 6
• 质子供体: 2
• Log P: -0.1
• LOG S: -3.11
• 极化表面积: 99.94 Å^2
• 可自由旋转的化学键: 4