1-(2-{3-[(2-methylphenyl)methoxy]azetidin-1-yl}-2-oxoethyl)azepan-2-one

• ChemBase编号: 349412
• 分子式: C19H26N2O3
• 平均质量: 330.42134
• 单一同位素质量: 330.1943427
• SMILES: N1(C(=O)CN2C(=O)CCCCC2)CC(C1)OCc1c(C)cccc1
• Canonical SMILES: O=C(N1CC(C1)OCc1ccccc1C)CN1CCCCCC1=O
• InChI: InChI=1S/C19H26N2O3/c1-15-7-4-5-8-16(15)14-24-17-11-21(12-17)19(23)13-20-10-6-2-3-9-18(20)22/h4-5,7-8,17H,2-3,6,9-14H2,1H3
• InChIKey: XCDRMHSOROSFFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{3-[(2-methylphenyl)methoxy]azetidin-1-yl}-2-oxoethyl)azepan-2-one
• IUPAC传统名: 1-(2-{3-[(2-methylphenyl)methoxy]azetidin-1-yl}-2-oxoethyl)azepan-2-one
• 别名: 1-(2-{3-[(2-methylbenzyl)oxy]azetidin-1-yl}-2-oxoethyl)azepan-2-one

理论计算性质

JChem

• Acid pKa: 19.426353
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.730758
• LogD (pH = 7.4): 1.7307581
• Log P: 1.7307581
• 摩尔折射率: 92.4553 cm^3
• 极化性: 35.843544 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.4
• LOG S: -3.66
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5