10-methoxy-5-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine

• ChemBase编号: 724044
• 分子式: C17H18N4O3
• 平均质量: 326.34982
• 单一同位素质量: 326.13789046
• SMILES: c1(c2c(onc2C)ncn1)N1Cc2c(OCCC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCCCN(C2)c1ncnc2c1c(C)no2
• InChI: InChI=1S/C17H18N4O3/c1-11-14-16(18-10-19-17(14)24-20-11)21-7-4-8-23-15-12(9-21)5-3-6-13(15)22-2/h3,5-6,10H,4,7-9H2,1-2H3
• InChIKey: HRDJRTICPOBAKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 10-methoxy-5-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine
• IUPAC传统名: 10-methoxy-5-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-2,3,4,6-tetrahydro-1,5-benzoxazocine
• 别名: 10-methoxy-5-(3-methylisoxazolo[5,4-d]pyrimidin-4-yl)-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.9285749
• LogD (pH = 7.4): 1.9320138
• Log P: 1.9320577
• 摩尔折射率: 90.2136 cm^3
• 极化性: 33.733074 Å^3
• 极化表面积: 73.51 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.71
• LOG S: -4.44
• 极化表面积: 73.51 Å^2
• 可自由旋转的化学键: 2