2-(dimethylamino)-2-(3-methylphenyl)-1-[3-(pyridin-2-yl)azetidin-1-yl]ethan-1-one

• ChemBase编号: 627159
• 分子式: C19H23N3O
• 平均质量: 309.40542
• 单一同位素质量: 309.18411237
• SMILES: N1(C(=O)C(c2cc(ccc2)C)N(C)C)CC(C1)c1ncccc1
• Canonical SMILES: Cc1cccc(c1)C(C(=O)N1CC(C1)c1ccccn1)N(C)C
• InChI: InChI=1S/C19H23N3O/c1-14-7-6-8-15(11-14)18(21(2)3)19(23)22-12-16(13-22)17-9-4-5-10-20-17/h4-11,16,18H,12-13H2,1-3H3
• InChIKey: XJTODMMMBWDIOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(3-methylphenyl)-1-[3-(pyridin-2-yl)azetidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(dimethylamino)-2-(3-methylphenyl)-1-[3-(pyridin-2-yl)azetidin-1-yl]ethanone
• 别名: N,N-dimethyl-1-(3-methylphenyl)-2-oxo-2-[3-(2-pyridinyl)-1-azetidinyl]ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.4390996
• LogD (pH = 7.4): 2.0643444
• Log P: 2.3644905
• 摩尔折射率: 91.8082 cm^3
• 极化性: 35.691692 Å^3
• 极化表面积: 36.44 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: 2.26
• LOG S: -2.09
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4