6-[9-hydroxy-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]pyrazine-2-carboxamide

• ChemBase编号: 703413
• 分子式: C19H18N4O3S
• 平均质量: 382.43622
• 单一同位素质量: 382.10996146
• SMILES: c12c(c(cc(c3sc(cc3)C)c2)O)OCCN(c2nc(C(=O)N)cnc2)C1
• Canonical SMILES: Cc1ccc(s1)c1cc2CN(CCOc2c(c1)O)c1cncc(n1)C(=O)N
• InChI: InChI=1S/C19H18N4O3S/c1-11-2-3-16(27-11)12-6-13-10-23(4-5-26-18(13)15(24)7-12)17-9-21-8-14(22-17)19(20)25/h2-3,6-9,24H,4-5,10H2,1H3,(H2,20,25)
• InChIKey: LCFLGSGNIMMIEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[9-hydroxy-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]pyrazine-2-carboxamide
• IUPAC传统名: 6-[9-hydroxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]pyrazine-2-carboxamide
• 别名: 6-[9-hydroxy-7-(5-methyl-2-thienyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.521154
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.6387968
• LogD (pH = 7.4): 2.6355898
• Log P: 2.6388388
• 摩尔折射率: 103.3628 cm^3
• 极化性: 39.56003 Å^3
• 极化表面积: 101.57 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: 5
• 质子供体: 2
• Log P: 2.79
• LOG S: -4.37
• 极化表面积: 101.57 Å^2
• 可自由旋转的化学键: 3