2-(1H-pyrazol-1-ylmethyl)-N-[3-(1,3-thiazol-4-yl)phenyl]-1,4-oxazepane-4-carboxamide

• ChemBase编号: 392904
• 分子式: C19H21N5O2S
• 平均质量: 383.46734
• 单一同位素质量: 383.14159594
• SMILES: C(=O)(N1CC(Cn2nccc2)OCCC1)Nc1cc(c2ncsc2)ccc1
• Canonical SMILES: O=C(N1CCCOC(C1)Cn1cccn1)Nc1cccc(c1)c1cscn1
• InChI: InChI=1S/C19H21N5O2S/c25-19(22-16-5-1-4-15(10-16)18-13-27-14-20-18)23-7-3-9-26-17(11-23)12-24-8-2-6-21-24/h1-2,4-6,8,10,13-14,17H,3,7,9,11-12H2,(H,22,25)
• InChIKey: ZNWICIUTDQWTBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-pyrazol-1-ylmethyl)-N-[3-(1,3-thiazol-4-yl)phenyl]-1,4-oxazepane-4-carboxamide
• IUPAC传统名: 2-(pyrazol-1-ylmethyl)-N-[3-(1,3-thiazol-4-yl)phenyl]-1,4-oxazepane-4-carboxamide
• 别名: 2-(1H-pyrazol-1-ylmethyl)-N-[3-(1,3-thiazol-4-yl)phenyl]-1,4-oxazepane-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.178838
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1472425
• LogD (pH = 7.4): 2.1474354
• Log P: 2.1474385
• 摩尔折射率: 115.9662 cm^3
• 极化性: 40.642136 Å^3
• 极化表面积: 72.28 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: 4
• 质子供体: 1
• Log P: 1.82
• LOG S: -3.55
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 4