10-methoxy-5-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine

• ChemBase编号: 601820
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: c1(n2c(nc1C)nccc2)C(=O)N1Cc2c(OCCC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCCCN(C2)C(=O)c1c(C)nc2n1cccn2
• InChI: InChI=1S/C19H20N4O3/c1-13-16(23-10-4-8-20-19(23)21-13)18(24)22-9-5-11-26-17-14(12-22)6-3-7-15(17)25-2/h3-4,6-8,10H,5,9,11-12H2,1-2H3
• InChIKey: HQLIAGNHLQZQMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 10-methoxy-5-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine
• IUPAC传统名: 10-methoxy-5-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}-2,3,4,6-tetrahydro-1,5-benzoxazocine
• 别名: 10-methoxy-5-[(2-methylimidazo[1,2-a]pyrimidin-3-yl)carbonyl]-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): 0.45414883
• LogD (pH = 7.4): 0.45422307
• Log P: 0.454224
• 摩尔折射率: 98.5658 cm^3
• 极化性: 36.46115 Å^3
• 极化表面积: 68.96 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: 0
• Log P: 1.6
• LOG S: -3.13
• 极化表面积: 68.96 Å^2
• 可自由旋转的化学键: 2