3-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-N-[(4-methylphenyl)methyl]propanamide

• ChemBase编号: 740108
• 分子式: C21H33N3O3
• 平均质量: 375.50502
• 单一同位素质量: 375.25219193
• SMILES: C1(CN2CCCC2)(CN(CCC(=O)NCc2ccc(cc2)C)CCOC1)O
• Canonical SMILES: O=C(NCc1ccc(cc1)C)CCN1CCOCC(C1)(O)CN1CCCC1
• InChI: InChI=1S/C21H33N3O3/c1-18-4-6-19(7-5-18)14-22-20(25)8-11-24-12-13-27-17-21(26,16-24)15-23-9-2-3-10-23/h4-7,26H,2-3,8-17H2,1H3,(H,22,25)
• InChIKey: YJKQEXBWLHYZLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-N-[(4-methylphenyl)methyl]propanamide
• IUPAC传统名: 3-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-N-[(4-methylphenyl)methyl]propanamide
• 别名: 3-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-N-(4-methylbenzyl)propanamide

理论计算性质

JChem

• Acid pKa: 13.283315
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.7427526
• LogD (pH = 7.4): -1.3402228
• Log P: 1.0591688
• 摩尔折射率: 107.6315 cm^3
• 极化性: 41.987198 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: 2.71
• LOG S: -2.24
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 7