2-amino-8-(4-methyl-2-oxo-2H-chromen-7-yl)-4H,5H,6H,7H,8H-[1,3]thiazolo[4,5-c]azepin-6-one

• ChemBase编号: 485294
• 分子式: C17H15N3O3S
• 平均质量: 341.3843
• 单一同位素质量: 341.08341236
• SMILES: c12c(nc(s1)N)CNC(=O)CC2c1cc2oc(=O)cc(c2cc1)C
• Canonical SMILES: O=C1NCc2c(C(C1)c1ccc3c(c1)oc(=O)cc3C)sc(n2)N
• InChI: InChI=1S/C17H15N3O3S/c1-8-4-15(22)23-13-5-9(2-3-10(8)13)11-6-14(21)19-7-12-16(11)24-17(18)20-12/h2-5,11H,6-7H2,1H3,(H2,18,20)(H,19,21)
• InChIKey: FISDMEICDBASCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-8-(4-methyl-2-oxo-2H-chromen-7-yl)-4H,5H,6H,7H,8H-[1,3]thiazolo[4,5-c]azepin-6-one
• IUPAC传统名: 2-amino-8-(4-methyl-2-oxochromen-7-yl)-4H,5H,7H,8H-[1,3]thiazolo[4,5-c]azepin-6-one
• 别名: 2-amino-8-(4-methyl-2-oxo-2H-chromen-7-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: 13.477136
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4660987
• LogD (pH = 7.4): 1.4816802
• Log P: 1.4818832
• 摩尔折射率: 90.3773 cm^3
• 极化性: 33.93389 Å^3
• 极化表面积: 94.31 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.22
• LOG S: -3.19
• 极化表面积: 98.22 Å^2
• 可自由旋转的化学键: 1