11-{2-[2-(dimethylamino)ethoxy]-3-methoxyphenyl}-4,6,10,12-tetraazatricyclo[7.3.0.03,7]dodeca-1,3(7),8,10-tetraen-5-one

• ChemBase编号: 593936
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: c1(nc2c([nH]1)cc1[nH]c(=O)[nH]c1c2)c1c(c(OC)ccc1)OCCN(C)C
• Canonical SMILES: COc1cccc(c1OCCN(C)C)c1[nH]c2c(n1)cc1c(c2)[nH]c(=O)[nH]1
• InChI: InChI=1S/C19H21N5O3/c1-24(2)7-8-27-17-11(5-4-6-16(17)26-3)18-20-12-9-14-15(10-13(12)21-18)23-19(25)22-14/h4-6,9-10H,7-8H2,1-3H3,(H,20,21)(H2,22,23,25)
• InChIKey: JSJLFJGOQQQEJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 11-{2-[2-(dimethylamino)ethoxy]-3-methoxyphenyl}-4,6,10,12-tetraazatricyclo[7.3.0.0^3,^7]dodeca-1,3(7),8,10-tetraen-5-one
• IUPAC传统名: 11-{2-[2-(dimethylamino)ethoxy]-3-methoxyphenyl}-4,6,10,12-tetraazatricyclo[7.3.0.0^3,^7]dodeca-1,3(7),8,10-tetraen-5-one
• 别名: 6-{2-[2-(dimethylamino)ethoxy]-3-methoxyphenyl}-3,5-dihydroimidazo[4,5-f]benzimidazol-2(1H)-one

理论计算性质

JChem

• Acid pKa: 10.92272
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.8354656
• LogD (pH = 7.4): 0.8830957
• Log P: 2.1597397
• 摩尔折射率: 114.9524 cm^3
• 极化性: 40.431683 Å^3
• 极化表面积: 91.51 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 2.38
• LOG S: -5.03
• 极化表面积: 99.03 Å^2
• 可自由旋转的化学键: 6