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

• ChemBase编号: 579633
• 分子式: C20H19N3OS
• 平均质量: 349.44936
• 单一同位素质量: 349.12488324
• SMILES: c12c(nc(s1)N)CNC(=O)CC2c1cc(c2c(C)cccc2)ccc1
• Canonical SMILES: O=C1NCc2c(C(C1)c1cccc(c1)c1ccccc1C)sc(n2)N
• InChI: InChI=1S/C20H19N3OS/c1-12-5-2-3-8-15(12)13-6-4-7-14(9-13)16-10-18(24)22-11-17-19(16)25-20(21)23-17/h2-9,16H,10-11H2,1H3,(H2,21,23)(H,22,24)
• InChIKey: TWVIEZUMCVTNCL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.103595
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.5172367
• LogD (pH = 7.4): 3.5328188
• Log P: 3.5330215
• 摩尔折射率: 100.7821 cm^3
• 极化性: 39.38275 Å^3
• 极化表面积: 68.01 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: 2
• 质子供体: 2
• Log P: 2.54
• LOG S: -3.92
• 极化表面积: 68.01 Å^2
• 可自由旋转的化学键: 2