7-{8-oxatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-ylmethyl}-5H,6H,7H,8H-imidazo[1,5-a]pyrazine

• ChemBase编号: 349223
• 分子式: C19H17N3O
• 平均质量: 303.35778
• 单一同位素质量: 303.13716218
• SMILES: c12oc3c(c1cccc2CN1Cc2n(cnc2)CC1)cccc3
• Canonical SMILES: c1ccc2c(c1)c1cccc(c1o2)CN1CCn2c(C1)cnc2
• InChI: InChI=1S/C19H17N3O/c1-2-7-18-16(5-1)17-6-3-4-14(19(17)23-18)11-21-8-9-22-13-20-10-15(22)12-21/h1-7,10,13H,8-9,11-12H2
• InChIKey: CXRIRVHSLRSXHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaen-6-ylmethyl}-5H,6H,7H,8H-imidazo[1,5-a]pyrazine
• IUPAC传统名: 7-{8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaen-6-ylmethyl}-5H,6H,8H-imidazo[1,5-a]pyrazine
• 别名: 7-(dibenzo[b,d]furan-4-ylmethyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.970483
• LogD (pH = 7.4): 2.3670378
• Log P: 2.6707993
• 摩尔折射率: 90.1421 cm^3
• 极化性: 36.802242 Å^3
• 极化表面积: 34.2 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: 3
• 质子供体: 0
• Log P: 2.73
• LOG S: -3.85
• 极化表面积: 34.2 Å^2
• 可自由旋转的化学键: 2