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

• ChemBase编号: 839123
• 分子式: C25H23N3O2S2
• 平均质量: 461.59902
• 单一同位素质量: 461.12316899
• SMILES: n1c(csc1CNC(=O)CN1Cc2c(OC(c3cscc3)C1)cccc2)c1ccccc1
• Canonical SMILES: O=C(CN1CC(Oc2c(C1)cccc2)c1cscc1)NCc1scc(n1)c1ccccc1
• InChI: InChI=1S/C25H23N3O2S2/c29-24(26-12-25-27-21(17-32-25)18-6-2-1-3-7-18)15-28-13-19-8-4-5-9-22(19)30-23(14-28)20-10-11-31-16-20/h1-11,16-17,23H,12-15H2,(H,26,29)
• InChIKey: BOTQYQSKMUSIFM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.113184
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.9160502
• LogD (pH = 7.4): 4.5174336
• Log P: 4.5343533
• 摩尔折射率: 127.1992 cm^3
• 极化性: 50.61061 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: 4.74
• LOG S: -6.16
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6