2-amino-8-(4-methoxy-2,5-dimethylphenyl)-4H,5H,6H,7H,8H-[1,3]thiazolo[4,5-c]azepin-6-one

• ChemBase编号: 725281
• 分子式: C16H19N3O2S
• 平均质量: 317.40596
• 单一同位素质量: 317.11979786
• SMILES: c12c(nc(s2)N)CNC(=O)CC1c1cc(c(cc1C)OC)C
• Canonical SMILES: COc1cc(C)c(cc1C)C1CC(=O)NCc2c1sc(n2)N
• InChI: InChI=1S/C16H19N3O2S/c1-8-5-13(21-3)9(2)4-10(8)11-6-14(20)18-7-12-15(11)22-16(17)19-12/h4-5,11H,6-7H2,1-3H3,(H2,17,19)(H,18,20)
• InChIKey: DDYRSNWBHNARLB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.827153
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2257648
• LogD (pH = 7.4): 2.2413435
• Log P: 2.2415462
• 摩尔折射率: 87.1503 cm^3
• 极化性: 32.742302 Å^3
• 极化表面积: 77.24 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.32
• LOG S: -2.64
• 极化表面积: 77.24 Å^2
• 可自由旋转的化学键: 2