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

• ChemBase编号: 529485
• 分子式: C20H25N3O2S
• 平均质量: 371.4964
• 单一同位素质量: 371.16674806
• SMILES: c12sc(nc1CNC(=O)CC2c1c(OC2CCCC2)cccc1)N(C)C
• Canonical SMILES: O=C1NCc2c(C(C1)c1ccccc1OC1CCCC1)sc(n2)N(C)C
• InChI: InChI=1S/C20H25N3O2S/c1-23(2)20-22-16-12-21-18(24)11-15(19(16)26-20)14-9-5-6-10-17(14)25-13-7-3-4-8-13/h5-6,9-10,13,15H,3-4,7-8,11-12H2,1-2H3,(H,21,24)
• InChIKey: YOZMYSKAJQNSPX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.915639
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5061693
• LogD (pH = 7.4): 3.5063725
• Log P: 3.506375
• 摩尔折射率: 103.2093 cm^3
• 极化性: 39.5174 Å^3
• 极化表面积: 54.46 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: 1
• Log P: 2.46
• LOG S: -4.0
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 4