2-(4-ethylpiperazin-1-yl)-N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-2,3-dihydro-1H-indene-2-carboxamide

• ChemBase编号: 679848
• 分子式: C22H30N4OS
• 平均质量: 398.5648
• 单一同位素质量: 398.2140326
• SMILES: C1(C(=O)N(Cc2nc(cs2)C)C)(N2CCN(CC2)CC)Cc2c(C1)cccc2
• Canonical SMILES: CCN1CCN(CC1)C1(Cc2c(C1)cccc2)C(=O)N(Cc1scc(n1)C)C
• InChI: InChI=1S/C22H30N4OS/c1-4-25-9-11-26(12-10-25)22(13-18-7-5-6-8-19(18)14-22)21(27)24(3)15-20-23-17(2)16-28-20/h5-8,16H,4,9-15H2,1-3H3
• InChIKey: AYVKYVFMXDPIQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-ethylpiperazin-1-yl)-N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-2,3-dihydro-1H-indene-2-carboxamide
• IUPAC传统名: 2-(4-ethylpiperazin-1-yl)-N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,3-dihydroindene-2-carboxamide
• 别名: 2-(4-ethyl-1-piperazinyl)-N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-2-indanecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.17999801
• LogD (pH = 7.4): 1.9071941
• Log P: 2.4412293
• 摩尔折射率: 114.6137 cm^3
• 极化性: 44.35211 Å^3
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.71
• LOG S: -1.92
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 4