2-amino-8-[3-(prop-2-en-1-yl)-4-(propan-2-yloxy)phenyl]-4H,5H,6H,7H,8H-[1,3]thiazolo[4,5-c]azepin-6-one

• ChemBase编号: 463244
• 分子式: C19H23N3O2S
• 平均质量: 357.46982
• 单一同位素质量: 357.15109799
• SMILES: c12c(nc(s1)N)CNC(=O)CC2c1cc(c(OC(C)C)cc1)CC=C
• Canonical SMILES: C=CCc1cc(ccc1OC(C)C)C1CC(=O)NCc2c1sc(n2)N
• InChI: InChI=1S/C19H23N3O2S/c1-4-5-13-8-12(6-7-16(13)24-11(2)3)14-9-17(23)21-10-15-18(14)25-19(20)22-15/h4,6-8,11,14H,1,5,9-10H2,2-3H3,(H2,20,22)(H,21,23)
• InChIKey: WTQGPGYZBGBQFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-8-[3-(prop-2-en-1-yl)-4-(propan-2-yloxy)phenyl]-4H,5H,6H,7H,8H-[1,3]thiazolo[4,5-c]azepin-6-one
• IUPAC传统名: 2-amino-8-[4-isopropoxy-3-(prop-2-en-1-yl)phenyl]-4H,5H,7H,8H-[1,3]thiazolo[4,5-c]azepin-6-one
• 别名: 8-(3-allyl-4-isopropoxyphenyl)-2-amino-4,5,7,8-tetrahydro-6H-[1,3]thiazolo[4,5-c]azepin-6-one

理论计算性质

JChem

• Acid pKa: 13.639257
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.0708723
• LogD (pH = 7.4): 3.0864544
• Log P: 3.0866573
• 摩尔折射率: 100.5226 cm^3
• 极化性: 38.155216 Å^3
• 极化表面积: 77.24 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.88
• LOG S: -3.41
• 极化表面积: 77.24 Å^2
• 可自由旋转的化学键: 5