2-methoxy-4-[3-(3-methoxyphenoxy)azetidine-1-carbonyl]pyridine

• ChemBase编号: 660396
• 分子式: C17H18N2O4
• 平均质量: 314.33582
• 单一同位素质量: 314.12665707
• SMILES: N1(C(=O)c2cc(ncc2)OC)CC(C1)Oc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)OC1CN(C1)C(=O)c1ccnc(c1)OC
• InChI: InChI=1S/C17H18N2O4/c1-21-13-4-3-5-14(9-13)23-15-10-19(11-15)17(20)12-6-7-18-16(8-12)22-2/h3-9,15H,10-11H2,1-2H3
• InChIKey: UJNHBCHATJCXNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-4-[3-(3-methoxyphenoxy)azetidine-1-carbonyl]pyridine
• IUPAC传统名: 2-methoxy-4-[3-(3-methoxyphenoxy)azetidine-1-carbonyl]pyridine
• 别名: 2-methoxy-4-{[3-(3-methoxyphenoxy)-1-azetidinyl]carbonyl}pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8649477
• LogD (pH = 7.4): 1.8649722
• Log P: 1.8649726
• 摩尔折射率: 84.2662 cm^3
• 极化性: 32.394924 Å^3
• 极化表面积: 60.89 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: 5
• 质子供体: 0
• Log P: 1.5
• LOG S: -2.77
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 5