8-(4-hydroxy-3,5-dimethylphenyl)-2-(morpholin-4-yl)-4H,5H,6H,7H,8H-[1,3]thiazolo[4,5-c]azepin-6-one

• ChemBase编号: 547709
• 分子式: C19H23N3O3S
• 平均质量: 373.46922
• 单一同位素质量: 373.14601261
• SMILES: c1(sc2c(n1)CNC(=O)CC2c1cc(c(c(c1)C)O)C)N1CCOCC1
• Canonical SMILES: O=C1NCc2c(C(C1)c1cc(C)c(c(c1)C)O)sc(n2)N1CCOCC1
• InChI: InChI=1S/C19H23N3O3S/c1-11-7-13(8-12(2)17(11)24)14-9-16(23)20-10-15-18(14)26-19(21-15)22-3-5-25-6-4-22/h7-8,14,24H,3-6,9-10H2,1-2H3,(H,20,23)
• InChIKey: LFPSBPKPNSAUOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(4-hydroxy-3,5-dimethylphenyl)-2-(morpholin-4-yl)-4H,5H,6H,7H,8H-[1,3]thiazolo[4,5-c]azepin-6-one
• IUPAC传统名: 8-(4-hydroxy-3,5-dimethylphenyl)-2-(morpholin-4-yl)-4H,5H,7H,8H-[1,3]thiazolo[4,5-c]azepin-6-one
• 别名: 8-(4-hydroxy-3,5-dimethylphenyl)-2-morpholin-4-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: 10.215745
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.8139353
• LogD (pH = 7.4): 2.8134594
• Log P: 2.8141215
• 摩尔折射率: 101.4707 cm^3
• 极化性: 38.179092 Å^3
• 极化表面积: 74.69 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: 4
• 质子供体: 2
• Log P: 1.35
• LOG S: -2.5
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 2