3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepin-8-yl}propan-1-one

• ChemBase编号: 488926
• 分子式: C18H21N3O3S
• 平均质量: 359.44264
• 单一同位素质量: 359.13036255
• SMILES: c12n(cnc2)CCCN(C(=O)CCSc2cc3c(OCCO3)cc2)C1
• Canonical SMILES: O=C(N1CCCn2c(C1)cnc2)CCSc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C18H21N3O3S/c22-18(20-5-1-6-21-13-19-11-14(21)12-20)4-9-25-15-2-3-16-17(10-15)24-8-7-23-16/h2-3,10-11,13H,1,4-9,12H2
• InChIKey: HAMDTDPPYWGOAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepin-8-yl}propan-1-one
• IUPAC传统名: 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-{5H,6H,7H,9H-imidazo[1,5-a][1,4]diazepin-8-yl}propan-1-one
• 别名: 8-[3-(2,3-dihydro-1,4-benzodioxin-6-ylthio)propanoyl]-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): 0.5292193
• LogD (pH = 7.4): 0.9718632
• Log P: 1.0043381
• 摩尔折射率: 97.4611 cm^3
• 极化性: 37.47387 Å^3
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.97
• LOG S: -3.5
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 4