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

• ChemBase编号: 362033
• 分子式: C19H20N4O4S
• 平均质量: 400.4515
• 单一同位素质量: 400.12052614
• SMILES: c1(noc(c1)COc1cc2nc(sc2cc1)C)C(=O)N1CCN(C=O)CCC1
• Canonical SMILES: O=CN1CCCN(CC1)C(=O)c1noc(c1)COc1ccc2c(c1)nc(s2)C
• InChI: InChI=1S/C19H20N4O4S/c1-13-20-16-9-14(3-4-18(16)28-13)26-11-15-10-17(21-27-15)19(25)23-6-2-5-22(12-24)7-8-23/h3-4,9-10,12H,2,5-8,11H2,1H3
• InChIKey: PDNGNQDCVNPXSA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.85379183
• LogD (pH = 7.4): 0.85696197
• Log P: 0.85700256
• 摩尔折射率: 103.1607 cm^3
• 极化性: 39.908585 Å^3
• 极化表面积: 88.77 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: 0
• Log P: 0.86
• LOG S: -2.26
• 极化表面积: 88.77 Å^2
• 可自由旋转的化学键: 4