N-{2-[2-(3-methoxyphenyl)azetidin-1-yl]-2-oxoethyl}-N-(4-methylphenyl)methanesulfonamide

• ChemBase编号: 705141
• 分子式: C20H24N2O4S
• 平均质量: 388.48056
• 单一同位素质量: 388.14567826
• SMILES: S(=O)(=O)(N(CC(=O)N1C(CC1)c1cc(OC)ccc1)c1ccc(cc1)C)C
• Canonical SMILES: COc1cccc(c1)C1CCN1C(=O)CN(S(=O)(=O)C)c1ccc(cc1)C
• InChI: InChI=1S/C20H24N2O4S/c1-15-7-9-17(10-8-15)22(27(3,24)25)14-20(23)21-12-11-19(21)16-5-4-6-18(13-16)26-2/h4-10,13,19H,11-12,14H2,1-3H3
• InChIKey: LMFFBVIOKROMFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[2-(3-methoxyphenyl)azetidin-1-yl]-2-oxoethyl}-N-(4-methylphenyl)methanesulfonamide
• IUPAC传统名: N-{2-[2-(3-methoxyphenyl)azetidin-1-yl]-2-oxoethyl}-N-(4-methylphenyl)methanesulfonamide
• 别名: N-{2-[2-(3-methoxyphenyl)azetidin-1-yl]-2-oxoethyl}-N-(4-methylphenyl)methanesulfonamide

理论计算性质

JChem

• Acid pKa: 14.8064575
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.716879
• LogD (pH = 7.4): 1.716879
• Log P: 1.716879
• 摩尔折射率: 104.0217 cm^3
• 极化性: 41.04391 Å^3
• 极化表面积: 66.92 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: 4
• 质子供体: 0
• Log P: 2.56
• LOG S: -4.21
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 5