4-{[6-(azocane-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 364046
• 分子式: C23H28N4O2S
• 平均质量: 424.55902
• 单一同位素质量: 424.19329716
• SMILES: c1(c(n2c(n1)scc2)CN1Cc2c(OCC1)cccc2)C(=O)N1CCCCCCC1
• Canonical SMILES: O=C(c1nc2n(c1CN1CCOc3c(C1)cccc3)ccs2)N1CCCCCCC1
• InChI: InChI=1S/C23H28N4O2S/c28-22(26-10-6-2-1-3-7-11-26)21-19(27-13-15-30-23(27)24-21)17-25-12-14-29-20-9-5-4-8-18(20)16-25/h4-5,8-9,13,15H,1-3,6-7,10-12,14,16-17H2
• InChIKey: KJZQWLFCGISYJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[6-(azocane-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-{[6-(azocane-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-{[6-(1-azocanylcarbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7726285
• LogD (pH = 7.4): 3.4518082
• Log P: 3.4732718
• 摩尔折射率: 130.8832 cm^3
• 极化性: 45.410084 Å^3
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.67
• LOG S: -3.33
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 3