2-(dimethyl-1,2-oxazol-4-yl)-1-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]ethan-1-one

• ChemBase编号: 498360
• 分子式: C17H27N3O4
• 平均质量: 337.41398
• 单一同位素质量: 337.20015636
• SMILES: c1(CC(=O)N2CC(CN3CCCC3)(O)COCC2)c(onc1C)C
• Canonical SMILES: O=C(N1CCOCC(C1)(O)CN1CCCC1)Cc1c(C)noc1C
• InChI: InChI=1S/C17H27N3O4/c1-13-15(14(2)24-18-13)9-16(21)20-7-8-23-12-17(22,11-20)10-19-5-3-4-6-19/h22H,3-12H2,1-2H3
• InChIKey: MZZOCXSTTXWJPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,2-oxazol-4-yl)-1-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]ethan-1-one
• IUPAC传统名: 2-(dimethyl-1,2-oxazol-4-yl)-1-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]ethanone
• 别名: 4-[(3,5-dimethylisoxazol-4-yl)acetyl]-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 13.26457
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.796987
• LogD (pH = 7.4): -2.2473269
• Log P: -0.5537442
• 摩尔折射率: 90.6511 cm^3
• 极化性: 34.583553 Å^3
• 极化表面积: 79.04 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: 1
• Log P: 0.65
• LOG S: -2.66
• 极化表面积: 79.04 Å^2
• 可自由旋转的化学键: 4