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

• ChemBase编号: 633141
• 分子式: C19H21N3O3S
• 平均质量: 371.45334
• 单一同位素质量: 371.13036255
• SMILES: c12sc(nc1CNC(=O)CC2c1c(c(OC)ccc1)OCC#C)N(C)C
• Canonical SMILES: C#CCOc1c(OC)cccc1C1CC(=O)NCc2c1sc(n2)N(C)C
• InChI: InChI=1S/C19H21N3O3S/c1-5-9-25-17-12(7-6-8-15(17)24-4)13-10-16(23)20-11-14-18(13)26-19(21-14)22(2)3/h1,6-8,13H,9-11H2,2-4H3,(H,20,23)
• InChIKey: OCYAJSGHCZEMFI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.592912
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2218792
• LogD (pH = 7.4): 2.2220821
• Log P: 2.222085
• 摩尔折射率: 100.8395 cm^3
• 极化性: 38.01145 Å^3
• 极化表面积: 63.69 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: 4
• 质子供体: 1
• Log P: 1.32
• LOG S: -3.04
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 6