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

• ChemBase编号: 849134
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: c12c(OCCCN(C1)Cc1nc(ncc1)CC)c(OC)ccc2
• Canonical SMILES: CCc1nccc(n1)CN1CCCOc2c(C1)cccc2OC
• InChI: InChI=1S/C18H23N3O2/c1-3-17-19-9-8-15(20-17)13-21-10-5-11-23-18-14(12-21)6-4-7-16(18)22-2/h4,6-9H,3,5,10-13H2,1-2H3
• InChIKey: JHKHKAIPIQNZQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2-ethylpyrimidin-4-yl)methyl]-10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine
• IUPAC传统名: 5-[(2-ethylpyrimidin-4-yl)methyl]-10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocine
• 别名: 5-[(2-ethylpyrimidin-4-yl)methyl]-10-methoxy-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): 1.5430558
• LogD (pH = 7.4): 2.482968
• Log P: 2.5279865
• 摩尔折射率: 90.4295 cm^3
• 极化性: 34.9325 Å^3
• 极化表面积: 47.48 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: 1.65
• LOG S: -1.89
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 4