3-methyl-N-[7-oxo-5-(2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide

• ChemBase编号: 709216
• 分子式: C25H23N3O4S
• 平均质量: 461.53282
• 单一同位素质量: 461.14092723
• SMILES: c12c(nc(s1)NC(=O)c1cc(ccc1)C)CC(C(=O)N1Cc3c(OCC1)cccc3)CC2=O
• Canonical SMILES: Cc1cccc(c1)C(=O)Nc1nc2c(s1)C(=O)CC(C2)C(=O)N1CCOc2c(C1)cccc2
• InChI: InChI=1S/C25H23N3O4S/c1-15-5-4-7-16(11-15)23(30)27-25-26-19-12-18(13-20(29)22(19)33-25)24(31)28-9-10-32-21-8-3-2-6-17(21)14-28/h2-8,11,18H,9-10,12-14H2,1H3,(H,26,27,30)
• InChIKey: MUBMKJHGBYVPDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-N-[7-oxo-5-(2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide
• IUPAC传统名: N-[5-(3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)-7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl]-3-methylbenzamide
• 别名: N-[5-(2,3-dihydro-1,4-benzoxazepin-4(5H)-ylcarbonyl)-7-oxo-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-methylbenzamide

理论计算性质

JChem

• Acid pKa: 12.07573
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.4942598
• LogD (pH = 7.4): 3.4942513
• Log P: 3.49426
• 摩尔折射率: 125.9057 cm^3
• 极化性: 47.34238 Å^3
• 极化表面积: 88.6 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: 1
• Log P: 3.24
• LOG S: -5.28
• 极化表面积: 88.6 Å^2
• 可自由旋转的化学键: 3