2-amino-8-{3-[(diethylamino)methyl]-4-methoxyphenyl}-4H,5H,6H,7H,8H-[1,3]thiazolo[4,5-c]azepin-6-one

• ChemBase编号: 774737
• 分子式: C19H26N4O2S
• 平均质量: 374.50034
• 单一同位素质量: 374.17764709
• SMILES: c12c(nc(s1)N)CNC(=O)CC2c1cc(c(cc1)OC)CN(CC)CC
• Canonical SMILES: CCN(Cc1cc(ccc1OC)C1CC(=O)NCc2c1sc(n2)N)CC
• InChI: InChI=1S/C19H26N4O2S/c1-4-23(5-2)11-13-8-12(6-7-16(13)25-3)14-9-17(24)21-10-15-18(14)26-19(20)22-15/h6-8,14H,4-5,9-11H2,1-3H3,(H2,20,22)(H,21,24)
• InChIKey: OOBQFUILRJQDEM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.691984
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1131734
• LogD (pH = 7.4): 0.6294109
• Log P: 1.8697162
• 摩尔折射率: 105.1078 cm^3
• 极化性: 39.926598 Å^3
• 极化表面积: 80.48 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.86
• LOG S: -2.67
• 极化表面积: 80.48 Å^2
• 可自由旋转的化学键: 6