4-[2-(3-methoxyphenyl)azetidine-1-carbonyl]-N-methylpyridin-2-amine

• ChemBase编号: 341825
• 分子式: C17H19N3O2
• 平均质量: 297.35166
• 单一同位素质量: 297.14772686
• SMILES: N1(C(=O)c2cc(ncc2)NC)C(CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)C1CCN1C(=O)c1ccnc(c1)NC
• InChI: InChI=1S/C17H19N3O2/c1-18-16-11-13(6-8-19-16)17(21)20-9-7-15(20)12-4-3-5-14(10-12)22-2/h3-6,8,10-11,15H,7,9H2,1-2H3,(H,18,19)
• InChIKey: ZFFNJRCFNGOAMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(3-methoxyphenyl)azetidine-1-carbonyl]-N-methylpyridin-2-amine
• IUPAC传统名: 4-[2-(3-methoxyphenyl)azetidine-1-carbonyl]-N-methylpyridin-2-amine
• 别名: 4-{[2-(3-methoxyphenyl)azetidin-1-yl]carbonyl}-N-methylpyridin-2-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.549525
• LogD (pH = 7.4): 1.6345965
• Log P: 1.6358051
• 摩尔折射率: 86.9226 cm^3
• 极化性: 32.148342 Å^3
• 极化表面积: 54.46 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: 1
• Log P: 2.23
• LOG S: -3.28
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 4