N-methyl-4-[3-(3-methylphenoxy)azetidine-1-carbonyl]pyridin-2-amine

• ChemBase编号: 379013
• 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)CC(C1)Oc1cc(ccc1)C
• Canonical SMILES: CNc1nccc(c1)C(=O)N1CC(C1)Oc1cccc(c1)C
• InChI: InChI=1S/C17H19N3O2/c1-12-4-3-5-14(8-12)22-15-10-20(11-15)17(21)13-6-7-19-16(9-13)18-2/h3-9,15H,10-11H2,1-2H3,(H,18,19)
• InChIKey: GLDNSXRDIIEBOY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0790126
• LogD (pH = 7.4): 2.1652868
• Log P: 2.1665146
• 摩尔折射率: 86.5748 cm^3
• 极化性: 32.076748 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: 2.95
• LOG S: -3.89
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 4