2-(2H-1,3-benzodioxol-5-yloxy)-1-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]ethan-1-one

• ChemBase编号: 731002
• 分子式: C19H26N2O6
• 平均质量: 378.41954
• 单一同位素质量: 378.17908656
• SMILES: N1(C(=O)COc2cc3c(OCO3)cc2)CC(CN2CCCC2)(O)COCC1
• Canonical SMILES: O=C(N1CCOCC(C1)(O)CN1CCCC1)COc1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H26N2O6/c22-18(10-25-15-3-4-16-17(9-15)27-14-26-16)21-7-8-24-13-19(23,12-21)11-20-5-1-2-6-20/h3-4,9,23H,1-2,5-8,10-14H2
• InChIKey: FTVMUMQDENDXHC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.264234
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -3.186619
• LogD (pH = 7.4): -1.6370056
• Log P: 0.05657615
• 摩尔折射率: 96.475 cm^3
• 极化性: 38.23187 Å^3
• 极化表面积: 80.7 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: 7
• 质子供体: 1
• Log P: 1.37
• LOG S: -3.19
• 极化表面积: 80.7 Å^2
• 可自由旋转的化学键: 5