N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}acetamide

• ChemBase编号: 617667
• 分子式: C18H21N3O3S
• 平均质量: 359.44264
• 单一同位素质量: 359.13036255
• SMILES: c12=NCCCn1c(CC(=O)NCCC1Oc3c(OC1)cccc3)cs2
• Canonical SMILES: O=C(Cc1csc2=NCCCn12)NCCC1COc2c(O1)cccc2
• InChI: InChI=1S/C18H21N3O3S/c22-17(10-13-12-25-18-20-7-3-9-21(13)18)19-8-6-14-11-23-15-4-1-2-5-16(15)24-14/h1-2,4-5,12,14H,3,6-11H2,(H,19,22)
• InChIKey: LFOPDOQGVNGYBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}acetamide
• IUPAC传统名: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}acetamide
• 别名: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-2-(6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.274836
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.39326224
• LogD (pH = 7.4): 0.7721144
• Log P: 0.86149895
• 摩尔折射率: 98.2318 cm^3
• 极化性: 37.532444 Å^3
• 极化表面积: 63.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.37
• LOG S: -2.99
• 极化表面积: 63.16 Å^2
• 可自由旋转的化学键: 5