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

• ChemBase编号: 442759
• 分子式: C18H21N3O3S
• 平均质量: 359.44264
• 单一同位素质量: 359.13036255
• SMILES: c1(sc2c(n1)CNC(=O)CC2c1c(cc(cc1)OC)O)N1CCCC1
• Canonical SMILES: COc1ccc(c(c1)O)C1CC(=O)NCc2c1sc(n2)N1CCCC1
• InChI: InChI=1S/C18H21N3O3S/c1-24-11-4-5-12(15(22)8-11)13-9-16(23)19-10-14-17(13)25-18(20-14)21-6-2-3-7-21/h4-5,8,13,22H,2-3,6-7,9-10H2,1H3,(H,19,23)
• InChIKey: HVZRZBMURIBGGN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: 2.2539055
• 摩尔折射率: 96.318 cm^3
• 极化性: 36.47755 Å^3
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 9.243109
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.2536392
• LogD (pH = 7.4): 2.2477543

Provided by Chembridge

• Log P: 1.33
• LOG S: -2.38
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 2