2-(dimethylamino)-8-(6-methoxy-2,3-dihydro-1H-inden-5-yl)-4H,5H,6H,7H,8H-[1,3]thiazolo[4,5-c]azepin-6-one

• ChemBase编号: 394123
• 分子式: C19H23N3O2S
• 平均质量: 357.46982
• 单一同位素质量: 357.15109799
• SMILES: c12sc(nc1CNC(=O)CC2c1cc2c(cc1OC)CCC2)N(C)C
• Canonical SMILES: COc1cc2CCCc2cc1C1CC(=O)NCc2c1sc(n2)N(C)C
• InChI: InChI=1S/C19H23N3O2S/c1-22(2)19-21-15-10-20-17(23)9-14(18(15)25-19)13-7-11-5-4-6-12(11)8-16(13)24-3/h7-8,14H,4-6,9-10H2,1-3H3,(H,20,23)
• InChIKey: OJHNTYZXXRZEKW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.881812
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.159153
• LogD (pH = 7.4): 3.159356
• Log P: 3.1593587
• 摩尔折射率: 99.6773 cm^3
• 极化性: 37.526485 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.0
• LOG S: -3.51
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 3