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

• ChemBase编号: 509054
• 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(c(c1)CC=C)O)OC)N(C)C
• Canonical SMILES: C=CCc1cc(cc(c1O)OC)C1CC(=O)NCc2c1sc(n2)N(C)C
• InChI: InChI=1S/C19H23N3O3S/c1-5-6-11-7-12(8-15(25-4)17(11)24)13-9-16(23)20-10-14-18(13)26-19(21-14)22(2)3/h5,7-8,13,24H,1,6,9-10H2,2-4H3,(H,20,23)
• InChIKey: XEPPWZMFPCDOFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-8-[4-hydroxy-3-methoxy-5-(prop-2-en-1-yl)phenyl]-4H,5H,6H,7H,8H-[1,3]thiazolo[4,5-c]azepin-6-one
• IUPAC传统名: 2-(dimethylamino)-8-[4-hydroxy-3-methoxy-5-(prop-2-en-1-yl)phenyl]-4H,5H,7H,8H-[1,3]thiazolo[4,5-c]azepin-6-one
• 别名: 8-(3-allyl-4-hydroxy-5-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: 9.747179
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.946448
• LogD (pH = 7.4): 2.9447412
• Log P: 2.9466786
• 摩尔折射率: 103.0643 cm^3
• 极化性: 38.781998 Å^3
• 极化表面积: 74.69 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: 2
• Log P: 1.52
• LOG S: -3.22
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 5