8-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}-5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepine

• ChemBase编号: 636880
• 分子式: C14H15N3O3S
• 平均质量: 305.3522
• 单一同位素质量: 305.08341236
• SMILES: c1(c2c(cs1)OCCO2)C(=O)N1Cc2n(cnc2)CCC1
• Canonical SMILES: O=C(c1scc2c1OCCO2)N1CCCn2c(C1)cnc2
• InChI: InChI=1S/C14H15N3O3S/c18-14(13-12-11(8-21-13)19-4-5-20-12)16-2-1-3-17-9-15-6-10(17)7-16/h6,8-9H,1-5,7H2
• InChIKey: TYEQWEVGIWJLMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}-5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepine
• IUPAC传统名: 8-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}-5H,6H,7H,9H-imidazo[1,5-a][1,4]diazepine
• 别名: 8-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-ylcarbonyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.13972934
• LogD (pH = 7.4): 0.30289975
• Log P: 0.33536723
• 摩尔折射率: 78.0151 cm^3
• 极化性: 29.277805 Å^3
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.98
• LOG S: -2.26
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 1