2-{2-[2-(3-methoxyphenyl)azetidin-1-yl]-2-oxoethyl}-1,2-dihydroisoquinolin-1-one

• ChemBase编号: 751160
• 分子式: C21H20N2O3
• 平均质量: 348.3951
• 单一同位素质量: 348.14739251
• SMILES: N1(C(=O)Cn2c(=O)c3c(cc2)cccc3)C(CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)C1CCN1C(=O)Cn1ccc2c(c1=O)cccc2
• InChI: InChI=1S/C21H20N2O3/c1-26-17-7-4-6-16(13-17)19-10-12-23(19)20(24)14-22-11-9-15-5-2-3-8-18(15)21(22)25/h2-9,11,13,19H,10,12,14H2,1H3
• InChIKey: LXBWARYAUKWBHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[2-(3-methoxyphenyl)azetidin-1-yl]-2-oxoethyl}-1,2-dihydroisoquinolin-1-one
• IUPAC传统名: 2-{2-[2-(3-methoxyphenyl)azetidin-1-yl]-2-oxoethyl}isoquinolin-1-one
• 别名: 2-{2-[2-(3-methoxyphenyl)azetidin-1-yl]-2-oxoethyl}isoquinolin-1(2H)-one

理论计算性质

JChem

• Acid pKa: 16.21287
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1813023
• LogD (pH = 7.4): 2.1813023
• Log P: 2.1813023
• 摩尔折射率: 99.6751 cm^3
• 极化性: 37.73939 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.76
• LOG S: -4.1
• 极化表面积: 51.54 Å^2
• 可自由旋转的化学键: 4