3-(3-methoxyphenyl)-5-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine

• ChemBase编号: 653723
• 分子式: C19H20N2O5
• 平均质量: 356.3725
• 单一同位素质量: 356.13722175
• SMILES: c12c(noc2CCN(C(=O)C2=C(OCCO2)C)C1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1noc2c1CN(CC2)C(=O)C1=C(C)OCCO1
• InChI: InChI=1S/C19H20N2O5/c1-12-18(25-9-8-24-12)19(22)21-7-6-16-15(11-21)17(20-26-16)13-4-3-5-14(10-13)23-2/h3-5,10H,6-9,11H2,1-2H3
• InChIKey: WOCASGRUSLYEDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methoxyphenyl)-5-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• IUPAC传统名: 3-(3-methoxyphenyl)-5-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• 别名: 3-(3-methoxyphenyl)-5-[(3-methyl-5,6-dihydro-1,4-dioxin-2-yl)carbonyl]-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.8863666
• LogD (pH = 7.4): 0.88636696
• Log P: 0.88636696
• 摩尔折射率: 96.7841 cm^3
• 极化性: 37.25846 Å^3
• 极化表面积: 74.03 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.95
• LOG S: -3.01
• 极化表面积: 74.03 Å^2
• 可自由旋转的化学键: 2