4-[2-(3-methoxyphenyl)ethyl]-11-[(2-phenylethyl)amino]-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

• ChemBase编号: 562566
• 分子式: C27H29N3O2S
• 平均质量: 459.60306
• 单一同位素质量: 459.19804818
• SMILES: c12c(ncn(c1=O)CCc1cc(OC)ccc1)sc1c2CCC(C1)NCCc1ccccc1
• Canonical SMILES: COc1cccc(c1)CCn1cnc2c(c1=O)c1CCC(Cc1s2)NCCc1ccccc1
• InChI: InChI=1S/C27H29N3O2S/c1-32-22-9-5-8-20(16-22)13-15-30-18-29-26-25(27(30)31)23-11-10-21(17-24(23)33-26)28-14-12-19-6-3-2-4-7-19/h2-9,16,18,21,28H,10-15,17H2,1H3
• InChIKey: CJZVFBAGBIHHCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(3-methoxyphenyl)ethyl]-11-[(2-phenylethyl)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-(3-methoxyphenyl)ethyl]-11-[(2-phenylethyl)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-(3-methoxyphenyl)ethyl]-7-[(2-phenylethyl)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: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0649316
• LogD (pH = 7.4): 2.72102
• Log P: 5.287127
• 摩尔折射率: 134.7385 cm^3
• 极化性: 50.651485 Å^3
• 极化表面积: 53.93 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.14
• LOG S: -6.19
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 7