2-[6-(10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocin-5-yl)-2-methylpyrimidin-4-yl]ethan-1-amine

• ChemBase编号: 388014
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: c1(nc(nc(c1)CCN)C)N1Cc2c(OCCC1)c(OC)ccc2
• Canonical SMILES: NCCc1cc(nc(n1)C)N1CCCOc2c(C1)cccc2OC
• InChI: InChI=1S/C18H24N4O2/c1-13-20-15(7-8-19)11-17(21-13)22-9-4-10-24-18-14(12-22)5-3-6-16(18)23-2/h3,5-6,11H,4,7-10,12,19H2,1-2H3
• InChIKey: OVFZGDCKHXOCCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[6-(10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocin-5-yl)-2-methylpyrimidin-4-yl]ethan-1-amine
• IUPAC传统名: 2-[6-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)-2-methylpyrimidin-4-yl]ethanamine
• 别名: 2-[6-(10-methoxy-3,4-dihydro-2H-1,5-benzoxazocin-5(6H)-yl)-2-methylpyrimidin-4-yl]ethanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.2380315
• LogD (pH = 7.4): -0.040463705
• Log P: 2.0987196
• 摩尔折射率: 95.1748 cm^3
• 极化性: 35.99265 Å^3
• 极化表面积: 73.5 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: 1
• Log P: 2.38
• LOG S: -2.15
• 极化表面积: 73.5 Å^2
• 可自由旋转的化学键: 4