8-(4-tert-butylphenyl)-2-(morpholin-4-yl)-4H,5H,6H,7H,8H-[1,3]thiazolo[4,5-c]azepin-6-one

• ChemBase编号: 557928
• 分子式: C21H27N3O2S
• 平均质量: 385.52298
• 单一同位素质量: 385.18239812
• SMILES: c1(sc2c(n1)CNC(=O)CC2c1ccc(C(C)(C)C)cc1)N1CCOCC1
• Canonical SMILES: O=C1NCc2c(C(C1)c1ccc(cc1)C(C)(C)C)sc(n2)N1CCOCC1
• InChI: InChI=1S/C21H27N3O2S/c1-21(2,3)15-6-4-14(5-7-15)16-12-18(25)22-13-17-19(16)27-20(23-17)24-8-10-26-11-9-24/h4-7,16H,8-13H2,1-3H3,(H,22,25)
• InChIKey: FFIDTXQNZGVMDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(4-tert-butylphenyl)-2-(morpholin-4-yl)-4H,5H,6H,7H,8H-[1,3]thiazolo[4,5-c]azepin-6-one
• IUPAC传统名: 8-(4-tert-butylphenyl)-2-(morpholin-4-yl)-4H,5H,7H,8H-[1,3]thiazolo[4,5-c]azepin-6-one
• 别名: 8-(4-tert-butylphenyl)-2-morpholin-4-yl-4,5,7,8-tetrahydro-6H-[1,3]thiazolo[4,5-c]azepin-6-one

理论计算性质

JChem

• Acid pKa: 14.07835
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6357224
• LogD (pH = 7.4): 3.635898
• Log P: 3.6359003
• 摩尔折射率: 108.0733 cm^3
• 极化性: 41.293972 Å^3
• 极化表面积: 54.46 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: 3
• 质子供体: 1
• Log P: 2.94
• LOG S: -4.53
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 3