4-(2H-1,3-benzodioxol-5-ylmethyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

• ChemBase编号: 321183
• 分子式: C17H15N3O3S
• 平均质量: 341.3843
• 单一同位素质量: 341.08341236
• SMILES: c12c(ncn(c1=O)Cc1cc3c(OCO3)cc1)sc1c2CCNC1
• Canonical SMILES: O=c1n(cnc2c1c1CCNCc1s2)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C17H15N3O3S/c21-17-15-11-3-4-18-6-14(11)24-16(15)19-8-20(17)7-10-1-2-12-13(5-10)23-9-22-12/h1-2,5,8,18H,3-4,6-7,9H2
• InChIKey: ZUDBFLFUJWJLHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2H-1,3-benzodioxol-5-ylmethyl)-8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• IUPAC传统名: 4-(2H-1,3-benzodioxol-5-ylmethyl)-8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• 别名: 3-(1,3-benzodioxol-5-ylmethyl)-5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[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): -0.6386032
• LogD (pH = 7.4): 1.0879225
• Log P: 1.9732392
• 摩尔折射率: 90.783 cm^3
• 极化性: 33.85019 Å^3
• 极化表面积: 63.16 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.19
• LOG S: -2.71
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 2