2-{2-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1H-imidazol-1-yl]ethyl}-3,4-dihydroquinazolin-4-one

• ChemBase编号: 656614
• 分子式: C20H19N5OS
• 平均质量: 377.46276
• 单一同位素质量: 377.13103125
• SMILES: c1(nc2c(s1)CCCC2)c1n(ccn1)CCc1[nH]c(=O)c2c(n1)cccc2
• Canonical SMILES: O=c1[nH]c(CCn2ccnc2c2nc3c(s2)CCCC3)nc2c1cccc2
• InChI: InChI=1S/C20H19N5OS/c26-19-13-5-1-2-6-14(13)22-17(24-19)9-11-25-12-10-21-18(25)20-23-15-7-3-4-8-16(15)27-20/h1-2,5-6,10,12H,3-4,7-9,11H2,(H,22,24,26)
• InChIKey: DBBUHQVHCFATAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1H-imidazol-1-yl]ethyl}-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 2-{2-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)imidazol-1-yl]ethyl}-3H-quinazolin-4-one
• 别名: 2-{2-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1H-imidazol-1-yl]ethyl}quinazolin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.891138
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2631612
• LogD (pH = 7.4): 3.3082137
• Log P: 3.3099515
• 摩尔折射率: 126.7116 cm^3
• 极化性: 38.87422 Å^3
• 极化表面积: 72.17 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.96
• LOG S: -6.19
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 4