7-{4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carbonyl}-1,2,3,4-tetrahydroquinoxalin-2-one

• ChemBase编号: 686448
• 分子式: C18H21N5O2S
• 平均质量: 371.45664
• 单一同位素质量: 371.14159594
• SMILES: n1c(csc1C)CN1CCN(C(=O)c2cc3NC(=O)CNc3cc2)CC1
• Canonical SMILES: O=C1CNc2c(N1)cc(cc2)C(=O)N1CCN(CC1)Cc1csc(n1)C
• InChI: InChI=1S/C18H21N5O2S/c1-12-20-14(11-26-12)10-22-4-6-23(7-5-22)18(25)13-2-3-15-16(8-13)21-17(24)9-19-15/h2-3,8,11,19H,4-7,9-10H2,1H3,(H,21,24)
• InChIKey: OASWNYCPQWWJJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carbonyl}-1,2,3,4-tetrahydroquinoxalin-2-one
• IUPAC传统名: 7-{4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carbonyl}-3,4-dihydro-1H-quinoxalin-2-one
• 别名: 7-({4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl}carbonyl)-3,4-dihydroquinoxalin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 12.866842
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.08622281
• LogD (pH = 7.4): 0.114706054
• Log P: 0.11797786
• 摩尔折射率: 103.2171 cm^3
• 极化性: 37.631508 Å^3
• 极化表面积: 77.57 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: 4
• 质子供体: 2
• Log P: -0.35
• LOG S: -2.92
• 极化表面积: 77.57 Å^2
• 可自由旋转的化学键: 3