4-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-11-methyl-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

• ChemBase编号: 432948
• 分子式: C19H22N4O2S
• 平均质量: 370.46858
• 单一同位素质量: 370.14634696
• SMILES: c12c(ncn(c1=O)Cc1nc(on1)C1CCCC1)sc1c2CCC(C1)C
• Canonical SMILES: CC1CCc2c(C1)sc1c2c(=O)n(cn1)Cc1noc(n1)C1CCCC1
• InChI: InChI=1S/C19H22N4O2S/c1-11-6-7-13-14(8-11)26-18-16(13)19(24)23(10-20-18)9-15-21-17(25-22-15)12-4-2-3-5-12/h10-12H,2-9H2,1H3
• InChIKey: HSZIANKJWZODSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-11-methyl-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• IUPAC传统名: 4-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-11-methyl-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• 别名: 3-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-7-methyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.1726303
• LogD (pH = 7.4): 4.1726794
• Log P: 4.1726804
• 摩尔折射率: 101.812 cm^3
• 极化性: 36.992184 Å^3
• 极化表面积: 71.59 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.58
• LOG S: -4.96
• 极化表面积: 73.81 Å^2
• 可自由旋转的化学键: 3