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

• ChemBase编号: 390730
• 分子式: C20H30N2O3
• 平均质量: 346.4638
• 单一同位素质量: 346.22564283
• SMILES: N1(C(=O)CCCc2ccccc2)CC(CN2CCCC2)(O)COCC1
• Canonical SMILES: O=C(N1CCOCC(C1)(O)CN1CCCC1)CCCc1ccccc1
• InChI: InChI=1S/C20H30N2O3/c23-19(10-6-9-18-7-2-1-3-8-18)22-13-14-25-17-20(24,16-22)15-21-11-4-5-12-21/h1-3,7-8,24H,4-6,9-17H2
• InChIKey: WNYREMZHQPISNT-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-phenylbutan-1-one
• IUPAC传统名: 1-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-4-phenylbutan-1-one
• 别名: 4-(4-phenylbutanoyl)-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): -1.6032794
• LogD (pH = 7.4): -0.05366597
• Log P: 1.6399163
• 摩尔折射率: 98.6699 cm^3
• 极化性: 38.698044 Å^3
• 极化表面积: 53.01 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: 4
• 质子供体: 1
• Log P: 2.78
• LOG S: -2.84
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6