2-[(2-ethyl-6-methylpyridin-3-yl)oxy]-1-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]ethan-1-one

• ChemBase编号: 426619
• 分子式: C20H31N3O4
• 平均质量: 377.47784
• 单一同位素质量: 377.23145649
• SMILES: N1(C(=O)COc2c(nc(cc2)C)CC)CC(CN2CCCC2)(O)COCC1
• Canonical SMILES: CCc1nc(C)ccc1OCC(=O)N1CCOCC(C1)(O)CN1CCCC1
• InChI: InChI=1S/C20H31N3O4/c1-3-17-18(7-6-16(2)21-17)27-12-19(24)23-10-11-26-15-20(25,14-23)13-22-8-4-5-9-22/h6-7,25H,3-5,8-15H2,1-2H3
• InChIKey: RZYSPYBJOSJIMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-ethyl-6-methylpyridin-3-yl)oxy]-1-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]ethan-1-one
• IUPAC传统名: 2-[(2-ethyl-6-methylpyridin-3-yl)oxy]-1-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]ethanone
• 别名: 4-{[(2-ethyl-6-methylpyridin-3-yl)oxy]acetyl}-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 13.264233
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.679199
• LogD (pH = 7.4): -1.5320135
• Log P: 0.17894645
• 摩尔折射率: 102.3611 cm^3
• 极化性: 40.189552 Å^3
• 极化表面积: 75.13 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: 6
• 质子供体: 1
• Log P: 1.9
• LOG S: -3.48
• 极化表面积: 75.13 Å^2
• 可自由旋转的化学键: 6