N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-2-(7-chloro-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)acetamide

• ChemBase编号: 339855
• 分子式: C23H24ClN3O2S
• 平均质量: 441.97356
• 单一同位素质量: 441.1277757
• SMILES: n1c(scc1CNC(=O)CN1Cc2c(OC(C1)C)ccc(c2)Cl)Cc1ccccc1
• Canonical SMILES: O=C(CN1CC(C)Oc2c(C1)cc(Cl)cc2)NCc1csc(n1)Cc1ccccc1
• InChI: InChI=1S/C23H24ClN3O2S/c1-16-12-27(13-18-10-19(24)7-8-21(18)29-16)14-22(28)25-11-20-15-30-23(26-20)9-17-5-3-2-4-6-17/h2-8,10,15-16H,9,11-14H2,1H3,(H,25,28)
• InChIKey: ZAPOYABWZQCZIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-2-(7-chloro-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)acetamide
• IUPAC传统名: N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-2-(7-chloro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetamide
• 别名: N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-2-(7-chloro-2-methyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 12.888227
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6064694
• LogD (pH = 7.4): 3.9171011
• Log P: 3.9229252
• 摩尔折射率: 119.5834 cm^3
• 极化性: 46.48339 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.83
• LOG S: -5.37
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6