2-(dimethylamino)-N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-2,3-dihydro-1H-indene-2-carboxamide

• ChemBase编号: 432341
• 分子式: C18H24N4OS
• 平均质量: 344.47436
• 单一同位素质量: 344.16708241
• SMILES: C1(Cc2c(C1)cccc2)(C(=O)NCCSc1n(ccn1)C)N(C)C
• Canonical SMILES: CN(C1(Cc2c(C1)cccc2)C(=O)NCCSc1nccn1C)C
• InChI: InChI=1S/C18H24N4OS/c1-21(2)18(12-14-6-4-5-7-15(14)13-18)16(23)19-9-11-24-17-20-8-10-22(17)3/h4-8,10H,9,11-13H2,1-3H3,(H,19,23)
• InChIKey: QUMJKIYUMYMBIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-2,3-dihydro-1H-indene-2-carboxamide
• IUPAC传统名: 2-(dimethylamino)-N-{2-[(1-methylimidazol-2-yl)sulfanyl]ethyl}-1,3-dihydroindene-2-carboxamide
• 别名: 2-(dimethylamino)-N-{2-[(1-methyl-1H-imidazol-2-yl)thio]ethyl}-2-indanecarboxamide

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 2.2
• LOG S: -3.59
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3

JChem

• LogD (pH = 5.5): -0.04676043
• LogD (pH = 7.4): 1.8533629
• Log P: 2.385532
• 摩尔折射率: 99.5547 cm^3
• 极化性: 38.29851 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.285019
• 质子受体: 3
• 质子供体: 1