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

• ChemBase编号: 433730
• 分子式: C18H29N3O4
• 平均质量: 351.44056
• 单一同位素质量: 351.21580642
• SMILES: c1(c(onc1C)C)CCC(=O)N1CC(CN2CCCC2)(O)COCC1
• Canonical SMILES: O=C(N1CCOCC(C1)(O)CN1CCCC1)CCc1c(C)noc1C
• InChI: InChI=1S/C18H29N3O4/c1-14-16(15(2)25-19-14)5-6-17(22)21-9-10-24-13-18(23,12-21)11-20-7-3-4-8-20/h23H,3-13H2,1-2H3
• InChIKey: CDSLNHZHPZFZFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(dimethyl-1,2-oxazol-4-yl)-1-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one
• IUPAC传统名: 3-(dimethyl-1,2-oxazol-4-yl)-1-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one
• 别名: 4-[3-(3,5-dimethylisoxazol-4-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): -3.352425
• LogD (pH = 7.4): -1.8027585
• Log P: -0.10917551
• 摩尔折射率: 95.2521 cm^3
• 极化性: 36.41631 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: 1.16
• LOG S: -3.18
• 极化表面积: 79.04 Å^2
• 可自由旋转的化学键: 5