1-(oxolane-2-carbonyl)-4-{5-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}-1,4-diazepane

• ChemBase编号: 761079
• 分子式: C20H27N5O3
• 平均质量: 385.46008
• 单一同位素质量: 385.21138975
• SMILES: n1c(onc1C(C)C)c1cnc(N2CCN(C(=O)C3OCCC3)CCC2)cc1
• Canonical SMILES: CC(c1noc(n1)c1ccc(nc1)N1CCCN(CC1)C(=O)C1CCCO1)C
• InChI: InChI=1S/C20H27N5O3/c1-14(2)18-22-19(28-23-18)15-6-7-17(21-13-15)24-8-4-9-25(11-10-24)20(26)16-5-3-12-27-16/h6-7,13-14,16H,3-5,8-12H2,1-2H3
• InChIKey: GXRJANCGLBEXLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(oxolane-2-carbonyl)-4-{5-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}-1,4-diazepane
• IUPAC传统名: 1-[5-(3-isopropyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]-4-(oxolane-2-carbonyl)-1,4-diazepane
• 别名: 1-[5-(3-isopropyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]-4-(tetrahydrofuran-2-ylcarbonyl)-1,4-diazepane

理论计算性质

JChem

• Acid pKa: 19.940935
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.5890734
• LogD (pH = 7.4): 2.6701689
• Log P: 2.6713123
• 摩尔折射率: 117.1131 cm^3
• 极化性: 40.291492 Å^3
• 极化表面积: 84.59 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: 0
• Log P: 1.49
• LOG S: -3.28
• 极化表面积: 84.59 Å^2
• 可自由旋转的化学键: 4