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

• ChemBase编号: 854869
• 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)CC1c1c(OCCC)cccc1
• Canonical SMILES: CCCOc1ccccc1C1CC(=O)NCc2c1sc(n2)N
• InChI: InChI=1S/C16H19N3O2S/c1-2-7-21-13-6-4-3-5-10(13)11-8-14(20)18-9-12-15(11)22-16(17)19-12/h3-6,11H,2,7-9H2,1H3,(H2,17,19)(H,18,20)
• InChIKey: OLVGBKSYZXQULO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.776397
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0782807
• LogD (pH = 7.4): 2.0938315
• Log P: 2.0940337
• 摩尔折射率: 86.3405 cm^3
• 极化性: 32.891735 Å^3
• 极化表面积: 77.24 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: 3
• 质子供体: 2
• Log P: 1.03
• LOG S: -2.39
• 极化表面积: 77.24 Å^2
• 可自由旋转的化学键: 4