4-(2-methoxyethyl)-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: 448432
• 分子式: C25H31N3O3S
• 平均质量: 453.59694
• 单一同位素质量: 453.20861287
• SMILES: c12c(ncn(c2=O)CCOC)sc2c1CCC(C2)NCC1(c2ccccc2)CCOCC1
• Canonical SMILES: COCCn1cnc2c(c1=O)c1CCC(Cc1s2)NCC1(CCOCC1)c1ccccc1
• InChI: InChI=1S/C25H31N3O3S/c1-30-14-11-28-17-27-23-22(24(28)29)20-8-7-19(15-21(20)32-23)26-16-25(9-12-31-13-10-25)18-5-3-2-4-6-18/h2-6,17,19,26H,7-16H2,1H3
• InChIKey: CRBXJZLQXASAQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methoxyethyl)-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-(2-methoxyethyl)-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-(2-methoxyethyl)-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

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.07687807
• LogD (pH = 7.4): 0.6157629
• Log P: 3.3051457
• 摩尔折射率: 128.3702 cm^3
• 极化性: 48.41485 Å^3
• 极化表面积: 63.16 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: 1.93
• LOG S: -4.58
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 6