N-(3-methyl-2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)-2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane-4-carboxamide

• ChemBase编号: 562900
• 分子式: C18H21N5O4
• 平均质量: 371.39044
• 单一同位素质量: 371.15935418
• SMILES: c1(=O)n(c2c(o1)cc(NC(=O)N1CC(Cn3nccc3)OCCC1)cc2)C
• Canonical SMILES: O=C(N1CCCOC(C1)Cn1cccn1)Nc1ccc2c(c1)oc(=O)n2C
• InChI: InChI=1S/C18H21N5O4/c1-21-15-5-4-13(10-16(15)27-18(21)25)20-17(24)22-7-3-9-26-14(11-22)12-23-8-2-6-19-23/h2,4-6,8,10,14H,3,7,9,11-12H2,1H3,(H,20,24)
• InChIKey: SKDBJVCWNNNOFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-methyl-2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)-2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane-4-carboxamide
• IUPAC传统名: N-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-2-(pyrazol-1-ylmethyl)-1,4-oxazepane-4-carboxamide
• 别名: N-(3-methyl-2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)-2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.026847
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6778879
• LogD (pH = 7.4): 0.67801434
• Log P: 0.67801696
• 摩尔折射率: 109.3157 cm^3
• 极化性: 36.821117 Å^3
• 极化表面积: 88.93 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: 5
• 质子供体: 1
• Log P: 0.21
• LOG S: -3.4
• 极化表面积: 94.53 Å^2
• 可自由旋转的化学键: 3