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

• ChemBase编号: 818261
• 分子式: C17H26N2O4
• 平均质量: 322.39934
• 单一同位素质量: 322.18925732
• SMILES: N1(C(=O)CCc2occc2)CC(CN2CCCC2)(O)COCC1
• Canonical SMILES: O=C(N1CCOCC(C1)(O)CN1CCCC1)CCc1ccco1
• InChI: InChI=1S/C17H26N2O4/c20-16(6-5-15-4-3-10-23-15)19-9-11-22-14-17(21,13-19)12-18-7-1-2-8-18/h3-4,10,21H,1-2,5-9,11-14H2
• InChIKey: LRUPZTVNHGODQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(furan-2-yl)-1-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one
• IUPAC传统名: 3-(furan-2-yl)-1-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one
• 别名: 4-[3-(2-furyl)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: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.143509
• LogD (pH = 7.4): -1.5938954
• Log P: 0.09968678
• 摩尔折射率: 86.6138 cm^3
• 极化性: 33.75419 Å^3
• 极化表面积: 66.15 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: 5
• 质子供体: 1
• Log P: 1.54
• LOG S: -3.01
• 极化表面积: 66.15 Å^2
• 可自由旋转的化学键: 5