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

• ChemBase编号: 648649
• 分子式: C23H23N3O2S
• 平均质量: 405.51262
• 单一同位素质量: 405.15109799
• SMILES: c12n(c(c(n1)C)CN1CC(Oc3c(C1)cccc3)c1c(OC)cccc1)ccs2
• Canonical SMILES: COc1ccccc1C1CN(Cc2c(O1)cccc2)Cc1c(C)nc2n1ccs2
• InChI: InChI=1S/C23H23N3O2S/c1-16-19(26-11-12-29-23(26)24-16)14-25-13-17-7-3-5-9-20(17)28-22(15-25)18-8-4-6-10-21(18)27-2/h3-12,22H,13-15H2,1-2H3
• InChIKey: RKYGOHFYMFYINE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methoxyphenyl)-4-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 2-(2-methoxyphenyl)-4-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 2-(2-methoxyphenyl)-4-[(6-methylimidazo[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): 2.203076
• LogD (pH = 7.4): 3.632554
• Log P: 3.8078647
• 摩尔折射率: 126.3769 cm^3
• 极化性: 44.267612 Å^3
• 极化表面积: 39.0 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: 5
• 质子供体: 0
• Log P: 4.68
• LOG S: -4.81
• 极化表面积: 39.0 Å^2
• 可自由旋转的化学键: 3