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

• ChemBase编号: 455498
• 分子式: C20H31N3O3
• 平均质量: 361.47844
• 单一同位素质量: 361.23654187
• SMILES: C1(CN(CC(=O)NCc2c(C)cccc2)CCOC1)(CN1CCCC1)O
• Canonical SMILES: O=C(CN1CCOCC(C1)(O)CN1CCCC1)NCc1ccccc1C
• InChI: InChI=1S/C20H31N3O3/c1-17-6-2-3-7-18(17)12-21-19(24)13-23-10-11-26-16-20(25,15-23)14-22-8-4-5-9-22/h2-3,6-7,25H,4-5,8-16H2,1H3,(H,21,24)
• InChIKey: FHMHNNHYVAXUBP-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-methylphenyl)methyl]acetamide
• IUPAC传统名: 2-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-N-[(2-methylphenyl)methyl]acetamide
• 别名: 2-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-N-(2-methylbenzyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.282027
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.7816808
• LogD (pH = 7.4): -1.4689755
• Log P: 0.822156
• 摩尔折射率: 102.9321 cm^3
• 极化性: 40.146408 Å^3
• 极化表面积: 65.04 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: 2
• Log P: 3.03
• LOG S: -3.37
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 6