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

• ChemBase编号: 360349
• 分子式: C20H30N2O4
• 平均质量: 362.4632
• 单一同位素质量: 362.22055745
• SMILES: N1(C(=O)CCCOc2ccccc2)CC(CN2CCCC2)(O)COCC1
• Canonical SMILES: O=C(N1CCOCC(C1)(O)CN1CCCC1)CCCOc1ccccc1
• InChI: InChI=1S/C20H30N2O4/c23-19(9-6-13-26-18-7-2-1-3-8-18)22-12-14-25-17-20(24,16-22)15-21-10-4-5-11-21/h1-3,7-8,24H,4-6,9-17H2
• InChIKey: QHMAUKQRDVPDEZ-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]-4-phenoxybutan-1-one
• IUPAC传统名: 1-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-4-phenoxybutan-1-one
• 别名: 4-(4-phenoxybutanoyl)-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): -2.284179
• LogD (pH = 7.4): -0.7345656
• Log P: 0.9590166
• 摩尔折射率: 100.1625 cm^3
• 极化性: 39.383755 Å^3
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.41
• LOG S: -2.56
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 7