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

• ChemBase编号: 534197
• 分子式: C20H19N3O3S
• 平均质量: 381.44816
• 单一同位素质量: 381.11471248
• SMILES: c12c(nc(s1)N)CNC(=O)CC2c1cc(Oc2ccc(cc2)OC)ccc1
• Canonical SMILES: COc1ccc(cc1)Oc1cccc(c1)C1CC(=O)NCc2c1sc(n2)N
• InChI: InChI=1S/C20H19N3O3S/c1-25-13-5-7-14(8-6-13)26-15-4-2-3-12(9-15)16-10-18(24)22-11-17-19(16)27-20(21)23-17/h2-9,16H,10-11H2,1H3,(H2,21,23)(H,22,24)
• InChIKey: FUEYLNZLZCACPZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.387372
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.699206
• LogD (pH = 7.4): 2.7147875
• Log P: 2.7149906
• 摩尔折射率: 103.3087 cm^3
• 极化性: 39.530235 Å^3
• 极化表面积: 86.47 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: 4
• 质子供体: 2
• Log P: 2.47
• LOG S: -4.09
• 极化表面积: 86.47 Å^2
• 可自由旋转的化学键: 4