2-methyl-1-(2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-1,3-oxazole-4-carbonyl)-1,4-diazepan-5-one

• ChemBase编号: 389072
• 分子式: C19H20N4O4S
• 平均质量: 400.4515
• 单一同位素质量: 400.12052614
• SMILES: c1(C(=O)N2CCC(=O)NCC2C)nc(oc1)COc1cc2nc(sc2cc1)C
• Canonical SMILES: O=C1NCC(N(CC1)C(=O)c1coc(n1)COc1ccc2c(c1)nc(s2)C)C
• InChI: InChI=1S/C19H20N4O4S/c1-11-8-20-17(24)5-6-23(11)19(25)15-9-27-18(22-15)10-26-13-3-4-16-14(7-13)21-12(2)28-16/h3-4,7,9,11H,5-6,8,10H2,1-2H3,(H,20,24)
• InChIKey: PUUOJTAZVPSGPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-1-(2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-1,3-oxazole-4-carbonyl)-1,4-diazepan-5-one
• IUPAC传统名: 2-methyl-1-(2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-1,3-oxazole-4-carbonyl)-1,4-diazepan-5-one
• 别名: 2-methyl-1-[(2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-1,3-oxazol-4-yl)carbonyl]-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 13.256963
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8758496
• LogD (pH = 7.4): 0.87897795
• Log P: 0.8790185
• 摩尔折射率: 101.1341 cm^3
• 极化性: 39.904354 Å^3
• 极化表面积: 97.56 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: 6
• 质子供体: 1
• Log P: -1.44
• LOG S: -2.2
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 4