3-(3-chloro-1,2-oxazol-5-yl)-1-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one

• ChemBase编号: 454439
• 分子式: C16H24ClN3O4
• 平均质量: 357.83246
• 单一同位素质量: 357.14553394
• SMILES: N1(C(=O)CCc2cc(no2)Cl)CC(CN2CCCC2)(O)COCC1
• Canonical SMILES: O=C(N1CCOCC(C1)(O)CN1CCCC1)CCc1onc(c1)Cl
• InChI: InChI=1S/C16H24ClN3O4/c17-14-9-13(24-18-14)3-4-15(21)20-7-8-23-12-16(22,11-20)10-19-5-1-2-6-19/h9,22H,1-8,10-12H2
• InChIKey: ROKZQQCHBVXPKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-chloro-1,2-oxazol-5-yl)-1-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one
• IUPAC传统名: 3-(3-chloro-1,2-oxazol-5-yl)-1-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one
• 别名: 4-[3-(3-chloroisoxazol-5-yl)propanoyl]-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 13.264586
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.0949872
• LogD (pH = 7.4): -1.5453737
• Log P: 0.14820851
• 摩尔折射率: 91.4085 cm^3
• 极化性: 34.919052 Å^3
• 极化表面积: 79.04 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.84
• LOG S: -2.84
• 极化表面积: 79.04 Å^2
• 可自由旋转的化学键: 5