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

• ChemBase编号: 750545
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: c1(N2Cc3c(OCCC2)c(OC)ccc3)c2c(nc(n1)C)nccc2
• Canonical SMILES: COc1cccc2c1OCCCN(C2)c1nc(C)nc2c1cccn2
• InChI: InChI=1S/C19H20N4O2/c1-13-21-18-15(7-4-9-20-18)19(22-13)23-10-5-11-25-17-14(12-23)6-3-8-16(17)24-2/h3-4,6-9H,5,10-12H2,1-2H3
• InChIKey: FAUGRLUAOKNZMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 10-methoxy-5-{2-methylpyrido[2,3-d]pyrimidin-4-yl}-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine
• IUPAC传统名: 10-methoxy-5-{2-methylpyrido[2,3-d]pyrimidin-4-yl}-2,3,4,6-tetrahydro-1,5-benzoxazocine
• 别名: 10-methoxy-5-(2-methylpyrido[2,3-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): 3.1583886
• LogD (pH = 7.4): 3.1584325
• Log P: 3.1584332
• 摩尔折射率: 98.0183 cm^3
• 极化性: 36.807735 Å^3
• 极化表面积: 60.37 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: 5
• 质子供体: 0
• Log P: 1.26
• LOG S: -4.88
• 极化表面积: 60.37 Å^2
• 可自由旋转的化学键: 2