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

• ChemBase编号: 735340
• 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(cc1)OCC=C)OC)N(C)C
• Canonical SMILES: C=CCOc1ccc(cc1OC)C1CC(=O)NCc2c1sc(n2)N(C)C
• InChI: InChI=1S/C19H23N3O3S/c1-5-8-25-15-7-6-12(9-16(15)24-4)13-10-17(23)20-11-14-18(13)26-19(21-14)22(2)3/h5-7,9,13H,1,8,10-11H2,2-4H3,(H,20,23)
• InChIKey: WQGFTIPRXCKVNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-8-[3-methoxy-4-(prop-2-en-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-4-(prop-2-en-1-yloxy)phenyl]-4H,5H,7H,8H-[1,3]thiazolo[4,5-c]azepin-6-one
• 别名: 8-[4-(allyloxy)-3-methoxyphenyl]-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: 13.60177
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7250457
• LogD (pH = 7.4): 2.725249
• Log P: 2.725252
• 摩尔折射率: 102.422 cm^3
• 极化性: 38.854702 Å^3
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.9
• LOG S: -3.54
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 6