2-(2-phenyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}acetamide

• ChemBase编号: 773359
• 分子式: C25H23N3O2S2
• 平均质量: 461.59902
• 单一同位素质量: 461.12316899
• SMILES: c1(nc(cs1)CNC(=O)CN1Cc2c(OC(C1)c1ccccc1)cccc2)c1sccc1
• Canonical SMILES: O=C(CN1CC(Oc2c(C1)cccc2)c1ccccc1)NCc1csc(n1)c1cccs1
• InChI: InChI=1S/C25H23N3O2S2/c29-24(26-13-20-17-32-25(27-20)23-11-6-12-31-23)16-28-14-19-9-4-5-10-21(19)30-22(15-28)18-7-2-1-3-8-18/h1-12,17,22H,13-16H2,(H,26,29)
• InChIKey: REYVNUWKBZDOAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-phenyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}acetamide
• IUPAC传统名: 2-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}acetamide
• 别名: 2-(2-phenyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-N-{[2-(2-thienyl)-1,3-thiazol-4-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 13.484149
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3783484
• LogD (pH = 7.4): 4.463975
• Log P: 4.5310593
• 摩尔折射率: 137.4715 cm^3
• 极化性: 49.96132 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: 4.98
• LOG S: -6.12
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6