4-[(2-chlorophenyl)methyl]-11-[(1,2-oxazol-3-ylmethyl)amino]-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

• ChemBase编号: 785384
• 分子式: C21H19ClN4O2S
• 平均质量: 426.91916
• 单一同位素质量: 426.09172455
• SMILES: c12c(ncn(c1=O)Cc1c(Cl)cccc1)sc1c2CCC(C1)NCc1nocc1
• Canonical SMILES: Clc1ccccc1Cn1cnc2c(c1=O)c1CCC(Cc1s2)NCc1ccon1
• InChI: InChI=1S/C21H19ClN4O2S/c22-17-4-2-1-3-13(17)11-26-12-24-20-19(21(26)27)16-6-5-14(9-18(16)29-20)23-10-15-7-8-28-25-15/h1-4,7-8,12,14,23H,5-6,9-11H2
• InChIKey: OXWCWFOOQKQDIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-chlorophenyl)methyl]-11-[(1,2-oxazol-3-ylmethyl)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-chlorophenyl)methyl]-11-[(1,2-oxazol-3-ylmethyl)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-chlorobenzyl)-7-[(3-isoxazolylmethyl)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): 1.4839706
• LogD (pH = 7.4): 3.217037
• Log P: 3.9175377
• 摩尔折射率: 114.4899 cm^3
• 极化性: 42.437096 Å^3
• 极化表面积: 70.73 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.47
• LOG S: -4.53
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 5