4-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)piperazine-1-carboxamide

• ChemBase编号: 590479
• 分子式: C18H21N5O3S
• 平均质量: 387.45604
• 单一同位素质量: 387.13651056
• SMILES: C(=O)(N1CCN(Cc2nc(sc2)C)CC1)Nc1cc2c(NC(=O)CO2)cc1
• Canonical SMILES: O=C1COc2c(N1)ccc(c2)NC(=O)N1CCN(CC1)Cc1csc(n1)C
• InChI: InChI=1S/C18H21N5O3S/c1-12-19-14(11-27-12)9-22-4-6-23(7-5-22)18(25)20-13-2-3-15-16(8-13)26-10-17(24)21-15/h2-3,8,11H,4-7,9-10H2,1H3,(H,20,25)(H,21,24)
• InChIKey: RBBQZSDDTZYOPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)piperazine-1-carboxamide
• IUPAC传统名: 4-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-(3-oxo-2,4-dihydro-1,4-benzoxazin-7-yl)piperazine-1-carboxamide
• 别名: 4-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.657517
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.3155818
• LogD (pH = 7.4): 0.5373238
• Log P: 0.541053
• 摩尔折射率: 103.9478 cm^3
• 极化性: 38.538788 Å^3
• 极化表面积: 86.8 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: 5
• 质子供体: 2
• Log P: -0.42
• LOG S: -2.98
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 3