2-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-N-(2-phenylethyl)acetamide

• ChemBase编号: 605935
• 分子式: C20H31N3O3
• 平均质量: 361.47844
• 单一同位素质量: 361.23654187
• SMILES: C1(CN(CC(=O)NCCc2ccccc2)CCOC1)(CN1CCCC1)O
• Canonical SMILES: O=C(CN1CCOCC(C1)(O)CN1CCCC1)NCCc1ccccc1
• InChI: InChI=1S/C20H31N3O3/c24-19(21-9-8-18-6-2-1-3-7-18)14-23-12-13-26-17-20(25,16-23)15-22-10-4-5-11-22/h1-3,6-7,25H,4-5,8-17H2,(H,21,24)
• InChIKey: YFWGGZUJIOHLKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-N-(2-phenylethyl)acetamide
• IUPAC传统名: 2-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-N-(2-phenylethyl)acetamide
• 别名: 2-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-N-(2-phenylethyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.282703
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.0144465
• LogD (pH = 7.4): -1.6939218
• Log P: 0.59739584
• 摩尔折射率: 102.6459 cm^3
• 极化性: 40.225292 Å^3
• 极化表面积: 65.04 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: 2
• Log P: 3.22
• LOG S: -3.32
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 7