8-methoxy-3-({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)-3,4-dihydroquinazolin-4-one

• ChemBase编号: 409154
• 分子式: C15H13N5O2S
• 平均质量: 327.36102
• 单一同位素质量: 327.07899568
• SMILES: c12n(nc(s1)C)cc(n2)Cn1c(=O)c2c(nc1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1ncn(c2=O)Cc1cn2c(n1)sc(n2)C
• InChI: InChI=1S/C15H13N5O2S/c1-9-18-20-7-10(17-15(20)23-9)6-19-8-16-13-11(14(19)21)4-3-5-12(13)22-2/h3-5,7-8H,6H2,1-2H3
• InChIKey: RSGMOVNVKOBLBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methoxy-3-({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 8-methoxy-3-({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)quinazolin-4-one
• 别名: 8-methoxy-3-[(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)methyl]quinazolin-4(3H)-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5129321
• LogD (pH = 7.4): 1.528999
• Log P: 1.5292077
• 摩尔折射率: 108.3415 cm^3
• 极化性: 31.552078 Å^3
• 极化表面积: 72.09 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.61
• LOG S: -2.96
• 极化表面积: 74.31 Å^2
• 可自由旋转的化学键: 3