2-(dimethylamino)-8-{3-[(dimethylamino)methyl]-4-methoxyphenyl}-4H,5H,6H,7H,8H-[1,3]thiazolo[4,5-c]azepin-6-one

• ChemBase编号: 597430
• 分子式: C19H26N4O2S
• 平均质量: 374.50034
• 单一同位素质量: 374.17764709
• SMILES: c1(sc2c(n1)CNC(=O)CC2c1cc(c(cc1)OC)CN(C)C)N(C)C
• Canonical SMILES: COc1ccc(cc1CN(C)C)C1CC(=O)NCc2c1sc(n2)N(C)C
• InChI: InChI=1S/C19H26N4O2S/c1-22(2)11-13-8-12(6-7-16(13)25-5)14-9-17(24)20-10-15-18(14)26-19(21-15)23(3)4/h6-8,14H,9-11H2,1-5H3,(H,20,24)
• InChIKey: UYFKSVACSRBBJN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.935218
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.422092
• LogD (pH = 7.4): 1.3470166
• Log P: 2.09307
• 摩尔折射率: 105.3388 cm^3
• 极化性: 39.926853 Å^3
• 极化表面积: 57.7 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: 0.82
• LOG S: -2.63
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 5