3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-1-(10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocin-5-yl)propan-1-one

• ChemBase编号: 790537
• 分子式: C20H25N3O4
• 平均质量: 371.4302
• 单一同位素质量: 371.1845063
• SMILES: N1(C(=O)CCc2c(nc(nc2C)O)C)Cc2c(OCCC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCCCN(C2)C(=O)CCc1c(C)nc(nc1C)O
• InChI: InChI=1S/C20H25N3O4/c1-13-16(14(2)22-20(25)21-13)8-9-18(24)23-10-5-11-27-19-15(12-23)6-4-7-17(19)26-3/h4,6-7H,5,8-12H2,1-3H3,(H,21,22,25)
• InChIKey: AABNEVKCPZPETF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-1-(10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocin-5-yl)propan-1-one
• IUPAC传统名: 3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-1-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)propan-1-one
• 别名: 5-[3-(10-methoxy-3,4-dihydro-2H-1,5-benzoxazocin-5(6H)-yl)-3-oxopropyl]-4,6-dimethylpyrimidin-2-ol

理论计算性质

JChem

• Acid pKa: 13.365724
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.7079815
• LogD (pH = 7.4): 1.7079878
• Log P: 1.7079884
• 摩尔折射率: 101.7918 cm^3
• 极化性: 38.859116 Å^3
• 极化表面积: 84.78 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: 6
• 质子供体: 1
• Log P: 1.75
• LOG S: -3.4
• 极化表面积: 84.78 Å^2
• 可自由旋转的化学键: 4