5-{5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carbonyl}-10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine

• ChemBase编号: 418168
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: c1(nc2n(c1)CCNC2)C(=O)N1Cc2c(OCCC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCCCN(C2)C(=O)c1cn2c(n1)CNCC2
• InChI: InChI=1S/C18H22N4O3/c1-24-15-5-2-4-13-11-22(7-3-9-25-17(13)15)18(23)14-12-21-8-6-19-10-16(21)20-14/h2,4-5,12,19H,3,6-11H2,1H3
• InChIKey: OTJTZWNNCCULSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carbonyl}-10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine
• IUPAC传统名: 5-{5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carbonyl}-10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocine
• 别名: 10-methoxy-5-(5,6,7,8-tetrahydroimidazo[1,2-a]pyrazin-2-ylcarbonyl)-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: 1
• LogD (pH = 5.5): -0.5895777
• LogD (pH = 7.4): 0.45900393
• Log P: 0.5198503
• 摩尔折射率: 93.4507 cm^3
• 极化性: 35.67086 Å^3
• 极化表面积: 68.62 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: -0.07
• LOG S: -2.95
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 2