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

• ChemBase编号: 468418
• 分子式: C20H23N3O3S
• 平均质量: 385.47992
• 单一同位素质量: 385.14601261
• SMILES: c1(sc2c(n1)CNC(=O)CC2c1ccc(cc1)OCC=C)N1CCOCC1
• Canonical SMILES: C=CCOc1ccc(cc1)C1CC(=O)NCc2c1sc(n2)N1CCOCC1
• InChI: InChI=1S/C20H23N3O3S/c1-2-9-26-15-5-3-14(4-6-15)16-12-18(24)21-13-17-19(16)27-20(22-17)23-7-10-25-11-8-23/h2-6,16H,1,7-13H2,(H,21,24)
• InChIKey: LODRFCCAGDWZMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(morpholin-4-yl)-8-[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-(morpholin-4-yl)-8-[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)phenyl]-2-morpholin-4-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: 13.677595
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6642447
• LogD (pH = 7.4): 2.6644201
• Log P: 2.6644228
• 摩尔折射率: 105.0333 cm^3
• 极化性: 39.984978 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: 1.81
• LOG S: -3.56
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 5