3-{[6-oxo-2-(pyrrolidin-1-yl)-4H,5H,6H,7H,8H-[1,3]thiazolo[4,5-c]azepin-8-yl]methyl}-2,3-dihydro-1,3-benzoxazol-2-one

• ChemBase编号: 721982
• 分子式: C19H20N4O3S
• 平均质量: 384.4521
• 单一同位素质量: 384.12561152
• SMILES: c1(nc2c(s1)C(Cn1c(=O)oc3c1cccc3)CC(=O)NC2)N1CCCC1
• Canonical SMILES: O=C1NCc2c(C(C1)Cn1c(=O)oc3c1cccc3)sc(n2)N1CCCC1
• InChI: InChI=1S/C19H20N4O3S/c24-16-9-12(11-23-14-5-1-2-6-15(14)26-19(23)25)17-13(10-20-16)21-18(27-17)22-7-3-4-8-22/h1-2,5-6,12H,3-4,7-11H2,(H,20,24)
• InChIKey: QCVJEVDMUHYRNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[6-oxo-2-(pyrrolidin-1-yl)-4H,5H,6H,7H,8H-[1,3]thiazolo[4,5-c]azepin-8-yl]methyl}-2,3-dihydro-1,3-benzoxazol-2-one
• IUPAC传统名: 3-{[6-oxo-2-(pyrrolidin-1-yl)-4H,5H,7H,8H-[1,3]thiazolo[4,5-c]azepin-8-yl]methyl}-1,3-benzoxazol-2-one
• 别名: 8-[(2-oxo-1,3-benzoxazol-3(2H)-yl)methyl]-2-pyrrolidin-1-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: 13.54989
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9366786
• LogD (pH = 7.4): 1.9368801
• Log P: 1.9368829
• 摩尔折射率: 100.7276 cm^3
• 极化性: 38.20485 Å^3
• 极化表面积: 74.77 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: 4
• 质子供体: 1
• Log P: 1.39
• LOG S: -3.19
• 极化表面积: 80.37 Å^2
• 可自由旋转的化学键: 3