11-{[(3-methyl-1,2-oxazol-5-yl)methyl]amino}-4-(3-phenylpropyl)-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

• ChemBase编号: 762027
• 分子式: C24H26N4O2S
• 平均质量: 434.55384
• 单一同位素质量: 434.17764709
• SMILES: c12c(ncn(c2=O)CCCc2ccccc2)sc2c1CCC(C2)NCc1onc(c1)C
• Canonical SMILES: Cc1noc(c1)CNC1CCc2c(C1)sc1c2c(=O)n(cn1)CCCc1ccccc1
• InChI: InChI=1S/C24H26N4O2S/c1-16-12-19(30-27-16)14-25-18-9-10-20-21(13-18)31-23-22(20)24(29)28(15-26-23)11-5-8-17-6-3-2-4-7-17/h2-4,6-7,12,15,18,25H,5,8-11,13-14H2,1H3
• InChIKey: NEIOKCHFVSFPCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 11-{[(3-methyl-1,2-oxazol-5-yl)methyl]amino}-4-(3-phenylpropyl)-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• IUPAC传统名: 11-{[(3-methyl-1,2-oxazol-5-yl)methyl]amino}-4-(3-phenylpropyl)-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• 别名: 7-{[(3-methyl-5-isoxazolyl)methyl]amino}-3-(3-phenylpropyl)-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: 1
• LogD (pH = 5.5): 1.4503467
• LogD (pH = 7.4): 3.181888
• Log P: 4.016622
• 摩尔折射率: 124.0323 cm^3
• 极化性: 45.965275 Å^3
• 极化表面积: 70.73 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.16
• LOG S: -5.88
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 7