13-[4-hydroxy-3-methoxy-5-(prop-2-en-1-yl)phenyl]-5-thia-2,7,10-triazatricyclo[6.5.0.02,6]trideca-1(8),3,6-trien-11-one

• ChemBase编号: 681456
• 分子式: C19H19N3O3S
• 平均质量: 369.43746
• 单一同位素质量: 369.11471248
• SMILES: c12c(nc3n1ccs3)CNC(=O)CC2c1cc(c(c(c1)CC=C)O)OC
• Canonical SMILES: C=CCc1cc(cc(c1O)OC)C1CC(=O)NCc2c1n1ccsc1n2
• InChI: InChI=1S/C19H19N3O3S/c1-3-4-11-7-12(8-15(25-2)18(11)24)13-9-16(23)20-10-14-17(13)22-5-6-26-19(22)21-14/h3,5-8,13,24H,1,4,9-10H2,2H3,(H,20,23)
• InChIKey: DGDWDJKFMIZKSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 13-[4-hydroxy-3-methoxy-5-(prop-2-en-1-yl)phenyl]-5-thia-2,7,10-triazatricyclo[6.5.0.0^2,^6]trideca-1(8),3,6-trien-11-one
• IUPAC传统名: 13-[4-hydroxy-3-methoxy-5-(prop-2-en-1-yl)phenyl]-5-thia-2,7,10-triazatricyclo[6.5.0.0^2,^6]trideca-1(8),3,6-trien-11-one
• 别名: 5-(3-allyl-4-hydroxy-5-methoxyphenyl)-5,6,8,9-tetrahydro-7H-[1,3]thiazolo[3',2':1,2]imidazo[4,5-c]azepin-7-one

理论计算性质

JChem

• Acid pKa: 9.746727
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.019933
• LogD (pH = 7.4): 2.0232015
• Log P: 2.025205
• 摩尔折射率: 111.5018 cm^3
• 极化性: 37.835648 Å^3
• 极化表面积: 75.86 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.24
• LOG S: -2.96
• 极化表面积: 75.86 Å^2
• 可自由旋转的化学键: 4