2-{imidazo[2,1-b][1,3]thiazol-6-yl}-N-{2-[2-(thiophen-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethyl}acetamide

• ChemBase编号: 443720
• 分子式: C22H22N4O2S2
• 平均质量: 438.56568
• 单一同位素质量: 438.11841796
• SMILES: c12nc(cn1ccs2)CC(=O)NCCN1Cc2c(OC(c3cscc3)C1)cccc2
• Canonical SMILES: O=C(Cc1nc2n(c1)ccs2)NCCN1CC(Oc2c(C1)cccc2)c1ccsc1
• InChI: InChI=1S/C22H22N4O2S2/c27-21(11-18-13-26-8-10-30-22(26)24-18)23-6-7-25-12-16-3-1-2-4-19(16)28-20(14-25)17-5-9-29-15-17/h1-5,8-10,13,15,20H,6-7,11-12,14H2,(H,23,27)
• InChIKey: SVFQMTNGZQTRFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{imidazo[2,1-b][1,3]thiazol-6-yl}-N-{2-[2-(thiophen-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethyl}acetamide
• IUPAC传统名: 2-{imidazo[2,1-b][1,3]thiazol-6-yl}-N-{2-[2-(thiophen-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl}acetamide
• 别名: 2-imidazo[2,1-b][1,3]thiazol-6-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: 15.090797
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6044399
• LogD (pH = 7.4): 3.0383613
• Log P: 3.2121863
• 摩尔折射率: 129.6814 cm^3
• 极化性: 45.393085 Å^3
• 极化表面积: 58.87 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: 5
• 质子供体: 1
• Log P: 3.05
• LOG S: -5.35
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 6