1-{3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl}-4-(2-methylpyridin-4-yl)-1,4-diazepane

• ChemBase编号: 651652
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c12c(onc2C)nc(cc1C(=O)N1CCN(c2cc(ncc2)C)CCC1)C
• Canonical SMILES: Cc1nccc(c1)N1CCCN(CC1)C(=O)c1cc(C)nc2c1c(C)no2
• InChI: InChI=1S/C20H23N5O2/c1-13-11-16(5-6-21-13)24-7-4-8-25(10-9-24)20(26)17-12-14(2)22-19-18(17)15(3)23-27-19/h5-6,11-12H,4,7-10H2,1-3H3
• InChIKey: SIZKORPAPCBEPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl}-4-(2-methylpyridin-4-yl)-1,4-diazepane
• IUPAC传统名: 1-{3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl}-4-(2-methylpyridin-4-yl)-1,4-diazepane
• 别名: 3,6-dimethyl-4-{[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]carbonyl}isoxazolo[5,4-b]pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.66884947
• LogD (pH = 7.4): -0.47390023
• Log P: 0.77908874
• 摩尔折射率: 103.5268 cm^3
• 极化性: 38.725235 Å^3
• 极化表面积: 75.36 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: 5
• 质子供体: 0
• Log P: 0.76
• LOG S: -2.51
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 2