4-(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

• ChemBase编号: 702991
• 分子式: C19H19N3O3S
• 平均质量: 369.43746
• 单一同位素质量: 369.11471248
• SMILES: c12c(ncn(c1=O)C1Cc3c(OC1)c(OC)ccc3)sc1c2CCNC1
• Canonical SMILES: COc1cccc2c1OCC(C2)n1cnc2c(c1=O)c1CCNCc1s2
• InChI: InChI=1S/C19H19N3O3S/c1-24-14-4-2-3-11-7-12(9-25-17(11)14)22-10-21-18-16(19(22)23)13-5-6-20-8-15(13)26-18/h2-4,10,12,20H,5-9H2,1H3
• InChIKey: CUIFEBUPRCPWFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)-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-(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)-8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• 别名: 3-(8-methoxy-3,4-dihydro-2H-chromen-3-yl)-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): -0.4000552
• LogD (pH = 7.4): 1.3264915
• Log P: 2.2115664
• 摩尔折射率: 100.3987 cm^3
• 极化性: 37.520306 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: 1.74
• LOG S: -3.38
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 2