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

• ChemBase编号: 655501
• 分子式: C24H31N3O3S
• 平均质量: 441.58624
• 单一同位素质量: 441.20861287
• SMILES: c12c(ncn(c1=O)CCc1ccc(cc1)OC)sc1c2CCC(C1)NCCCOCC
• Canonical SMILES: CCOCCCNC1CCc2c(C1)sc1c2c(=O)n(cn1)CCc1ccc(cc1)OC
• InChI: InChI=1S/C24H31N3O3S/c1-3-30-14-4-12-25-18-7-10-20-21(15-18)31-23-22(20)24(28)27(16-26-23)13-11-17-5-8-19(29-2)9-6-17/h5-6,8-9,16,18,25H,3-4,7,10-15H2,1-2H3
• InChIKey: GDZKPEYWFULTMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 11-[(3-ethoxypropyl)amino]-4-[2-(4-methoxyphenyl)ethyl]-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-[2-(4-methoxyphenyl)ethyl]-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-[2-(4-methoxyphenyl)ethyl]-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): 0.4291715
• LogD (pH = 7.4): 1.1939733
• Log P: 3.6437848
• 摩尔折射率: 126.0284 cm^3
• 极化性: 47.360798 Å^3
• 极化表面积: 63.16 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: 5
• 质子供体: 1
• Log P: 3.17
• LOG S: -5.13
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 7