10-methoxy-5-[(6-methoxypyridin-3-yl)methyl]-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine

• ChemBase编号: 472036
• 分子式: C18H22N2O3
• 平均质量: 314.37888
• 单一同位素质量: 314.16304257
• SMILES: c12c(OCCCN(C1)Cc1cnc(cc1)OC)c(OC)ccc2
• Canonical SMILES: COc1ccc(cn1)CN1CCCOc2c(C1)cccc2OC
• InChI: InChI=1S/C18H22N2O3/c1-21-16-6-3-5-15-13-20(9-4-10-23-18(15)16)12-14-7-8-17(22-2)19-11-14/h3,5-8,11H,4,9-10,12-13H2,1-2H3
• InChIKey: NURZDHAJZFQNID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 10-methoxy-5-[(6-methoxypyridin-3-yl)methyl]-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine
• IUPAC传统名: 10-methoxy-5-[(6-methoxypyridin-3-yl)methyl]-2,3,4,6-tetrahydro-1,5-benzoxazocine
• 别名: 10-methoxy-5-[(6-methoxypyridin-3-yl)methyl]-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.67741954
• LogD (pH = 7.4): 2.197278
• Log P: 2.4313219
• 摩尔折射率: 89.6559 cm^3
• 极化性: 34.73767 Å^3
• 极化表面积: 43.82 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: 5
• 质子供体: 0
• Log P: 2.49
• LOG S: -2.61
• 极化表面积: 43.82 Å^2
• 可自由旋转的化学键: 4