N-(2-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)-2-[7-methyl-2-(thiophen-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]acetamide

• ChemBase编号: 368577
• 分子式: C23H24N4O2S2
• 平均质量: 452.59226
• 单一同位素质量: 452.13406803
• SMILES: c12n(cc(n1)CCNC(=O)CN1Cc3c(OC(c4cscc4)C1)ccc(c3)C)ccs2
• Canonical SMILES: O=C(CN1CC(Oc2c(C1)cc(C)cc2)c1ccsc1)NCCc1nc2n(c1)ccs2
• InChI: InChI=1S/C23H24N4O2S2/c1-16-2-3-20-18(10-16)11-26(13-21(29-20)17-5-8-30-15-17)14-22(28)24-6-4-19-12-27-7-9-31-23(27)25-19/h2-3,5,7-10,12,15,21H,4,6,11,13-14H2,1H3,(H,24,28)
• InChIKey: PXJLTUKBGKQZPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)-2-[7-methyl-2-(thiophen-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]acetamide
• IUPAC传统名: N-(2-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)-2-[7-methyl-2-(thiophen-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]acetamide
• 别名: N-(2-imidazo[2,1-b][1,3]thiazol-6-ylethyl)-2-[7-methyl-2-(3-thienyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.039846
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3223977
• LogD (pH = 7.4): 3.3638499
• Log P: 3.4212294
• 摩尔折射率: 134.5724 cm^3
• 极化性: 47.154438 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: 3.99
• LOG S: -6.05
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 6