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

• ChemBase编号: 386306
• 分子式: C26H33N3O2S
• 平均质量: 451.62412
• 单一同位素质量: 451.22934831
• SMILES: c12c(ncn(c2=O)CCCC)sc2c1CCC(C2)NCC1(c2ccccc2)CCOCC1
• Canonical SMILES: CCCCn1cnc2c(c1=O)c1CCC(Cc1s2)NCC1(CCOCC1)c1ccccc1
• InChI: InChI=1S/C26H33N3O2S/c1-2-3-13-29-18-28-24-23(25(29)30)21-10-9-20(16-22(21)32-24)27-17-26(11-14-31-15-12-26)19-7-5-4-6-8-19/h4-8,18,20,27H,2-3,9-17H2,1H3
• InChIKey: MFTFUAVRSJAMIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-butyl-11-{[(4-phenyloxan-4-yl)methyl]amino}-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-butyl-11-{[(4-phenyloxan-4-yl)methyl]amino}-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• 别名: 3-butyl-7-{[(4-phenyltetrahydro-2H-pyran-4-yl)methyl]amino}-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• 极化表面积: 53.93 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4476329
• LogD (pH = 7.4): 1.986416
• Log P: 4.67602
• 摩尔折射率: 131.2003 cm^3
• 极化性: 49.552174 Å^3

Provided by Chembridge

• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 3.43
• LOG S: -5.57