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

• ChemBase编号: 650822
• 分子式: C19H28N2O4
• 平均质量: 348.43662
• 单一同位素质量: 348.20490739
• SMILES: N1(C(=O)CCOc2ccccc2)CC(CN2CCCC2)(O)COCC1
• Canonical SMILES: O=C(N1CCOCC(C1)(O)CN1CCCC1)CCOc1ccccc1
• InChI: InChI=1S/C19H28N2O4/c22-18(8-12-25-17-6-2-1-3-7-17)21-11-13-24-16-19(23,15-21)14-20-9-4-5-10-20/h1-3,6-7,23H,4-5,8-16H2
• InChIKey: VVDKXVNBSQGFRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-3-phenoxypropan-1-one
• IUPAC传统名: 1-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-3-phenoxypropan-1-one
• 别名: 4-(3-phenoxypropanoyl)-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 13.264585
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.57284
• LogD (pH = 7.4): -1.0232269
• Log P: 0.67035544
• 摩尔折射率: 95.4075 cm^3
• 极化性: 37.54536 Å^3
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.08
• LOG S: -3.34
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 6