5-(10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine-5-carbonyl)-2-methylpyrimidin-4-ol

• ChemBase编号: 629867
• 分子式: C17H19N3O4
• 平均质量: 329.35046
• 单一同位素质量: 329.1375561
• SMILES: c1(C(=O)N2Cc3c(OCCC2)c(OC)ccc3)c(nc(nc1)C)O
• Canonical SMILES: COc1cccc2c1OCCCN(C2)C(=O)c1cnc(nc1O)C
• InChI: InChI=1S/C17H19N3O4/c1-11-18-9-13(16(21)19-11)17(22)20-7-4-8-24-15-12(10-20)5-3-6-14(15)23-2/h3,5-6,9H,4,7-8,10H2,1-2H3,(H,18,19,21)
• InChIKey: GSQKKZCGJLNCBT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 2
• 质子受体: 6
• 质子供体: 1
• Log P: 0.42
• LOG S: -1.96
• 极化表面积: 84.78 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 10.936417
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.0336907
• LogD (pH = 7.4): 2.0335732
• Log P: 2.0336962
• 摩尔折射率: 88.9483 cm^3
• 极化性: 33.224236 Å^3
• 极化表面积: 84.78 Å^2
• 可自由旋转的化学键: 2