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

• ChemBase编号: 714781
• 分子式: C26H25N3O2S2
• 平均质量: 475.6256
• 单一同位素质量: 475.13881906
• SMILES: n1c(scc1CC(=O)NCCN1Cc2c(OC(c3cscc3)C1)cccc2)c1ccccc1
• Canonical SMILES: O=C(Cc1csc(n1)c1ccccc1)NCCN1CC(Oc2c(C1)cccc2)c1cscc1
• InChI: InChI=1S/C26H25N3O2S2/c30-25(14-22-18-33-26(28-22)19-6-2-1-3-7-19)27-11-12-29-15-20-8-4-5-9-23(20)31-24(16-29)21-10-13-32-17-21/h1-10,13,17-18,24H,11-12,14-16H2,(H,27,30)
• InChIKey: XAZASUGPIXGIOG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.2809515
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4850564
• LogD (pH = 7.4): 4.9044394
• Log P: 5.0757446
• 摩尔折射率: 142.537 cm^3
• 极化性: 51.77775 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.67
• LOG S: -6.59
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 7