3-(3-hydroxy-1,2-oxazol-5-yl)-1-[4-(2-methylpyridin-4-yl)-1,4-diazepan-1-yl]propan-1-one

• ChemBase编号: 676476
• 分子式: C17H22N4O3
• 平均质量: 330.38158
• 单一同位素质量: 330.16919058
• SMILES: n1c(cc(o1)CCC(=O)N1CCN(c2cc(ncc2)C)CCC1)O
• Canonical SMILES: Cc1nccc(c1)N1CCCN(CC1)C(=O)CCc1onc(c1)O
• InChI: InChI=1S/C17H22N4O3/c1-13-11-14(5-6-18-13)20-7-2-8-21(10-9-20)17(23)4-3-15-12-16(22)19-24-15/h5-6,11-12H,2-4,7-10H2,1H3,(H,19,22)
• InChIKey: IMUUJPOYLBSOSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxy-1,2-oxazol-5-yl)-1-[4-(2-methylpyridin-4-yl)-1,4-diazepan-1-yl]propan-1-one
• IUPAC传统名: 3-(3-hydroxy-1,2-oxazol-5-yl)-1-[4-(2-methylpyridin-4-yl)-1,4-diazepan-1-yl]propan-1-one
• 别名: 5-{3-[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-3-oxopropyl}-3-isoxazolol

理论计算性质

JChem

• Acid pKa: 5.9691577
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.74580914
• LogD (pH = 7.4): -1.7613838
• Log P: -1.8247136
• 摩尔折射率: 91.1987 cm^3
• 极化性: 33.76845 Å^3
• 极化表面积: 82.7 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: 1.06
• LOG S: -2.51
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 4