7-(5-chloro-2-methoxyphenyl)-4-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 393215
• 分子式: C23H20ClN3O4S
• 平均质量: 469.9406
• 单一同位素质量: 469.08630482
• SMILES: c1(nc2n(c1)ccs2)C(=O)N1Cc2c(c(cc(c3c(ccc(c3)Cl)OC)c2)OC)OCC1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)c1cn2c(n1)scc2)c1cc(Cl)ccc1OC
• InChI: InChI=1S/C23H20ClN3O4S/c1-29-19-4-3-16(24)11-17(19)14-9-15-12-26(5-7-31-21(15)20(10-14)30-2)22(28)18-13-27-6-8-32-23(27)25-18/h3-4,6,8-11,13H,5,7,12H2,1-2H3
• InChIKey: HKWITGZEQVSDLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(5-chloro-2-methoxyphenyl)-4-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-(5-chloro-2-methoxyphenyl)-4-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-(5-chloro-2-methoxyphenyl)-4-(imidazo[2,1-b][1,3]thiazol-6-ylcarbonyl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.8082662
• LogD (pH = 7.4): 3.8082974
• Log P: 3.8082979
• 摩尔折射率: 133.9864 cm^3
• 极化性: 47.746918 Å^3
• 极化表面积: 65.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.14
• LOG S: -5.66
• 极化表面积: 65.3 Å^2
• 可自由旋转的化学键: 2