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

• ChemBase编号: 789468
• 分子式: C17H20N4O3
• 平均质量: 328.3657
• 单一同位素质量: 328.15354052
• SMILES: C(=O)(c1c(nc(nc1)N)C)N1Cc2c(OCCC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCCCN(C2)C(=O)c1cnc(nc1C)N
• InChI: InChI=1S/C17H20N4O3/c1-11-13(9-19-17(18)20-11)16(22)21-7-4-8-24-15-12(10-21)5-3-6-14(15)23-2/h3,5-6,9H,4,7-8,10H2,1-2H3,(H2,18,19,20)
• InChIKey: UVLVVKMCFXRALW-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)-4-methylpyrimidin-2-amine
• IUPAC传统名: 5-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocine-5-carbonyl)-4-methylpyrimidin-2-amine
• 别名: 5-[(10-methoxy-3,4-dihydro-2H-1,5-benzoxazocin-5(6H)-yl)carbonyl]-4-methylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.989344
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.6245215
• LogD (pH = 7.4): 0.6264982
• Log P: 0.6265235
• 摩尔折射率: 91.2674 cm^3
• 极化性: 33.735844 Å^3
• 极化表面积: 90.57 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.76
• LOG S: -2.24
• 极化表面积: 90.57 Å^2
• 可自由旋转的化学键: 2