11-[(3-ethoxypropyl)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: 759493
• 分子式: C24H31N3O2S
• 平均质量: 425.58684
• 单一同位素质量: 425.21369825
• SMILES: c12c(ncn(c2=O)CCCc2ccccc2)sc2c1CCC(C2)NCCCOCC
• Canonical SMILES: CCOCCCNC1CCc2c(C1)sc1c2c(=O)n(cn1)CCCc1ccccc1
• InChI: InChI=1S/C24H31N3O2S/c1-2-29-15-7-13-25-19-11-12-20-21(16-19)30-23-22(20)24(28)27(17-26-23)14-6-10-18-8-4-3-5-9-18/h3-5,8-9,17,19,25H,2,6-7,10-16H2,1H3
• InChIKey: WLMSUBDVKVUOBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 11-[(3-ethoxypropyl)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-ethoxypropyl)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-ethoxypropyl)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): 1.0313653
• LogD (pH = 7.4): 1.7961762
• Log P: 4.2460246
• 摩尔折射率: 124.1662 cm^3
• 极化性: 46.67625 Å^3
• 极化表面积: 53.93 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.63
• LOG S: -5.75
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 8