1-(3-phenyl-1,2-oxazole-4-carbonyl)-4-(thiophen-2-ylmethyl)-1,4-diazepane

• ChemBase编号: 667753
• 分子式: C20H21N3O2S
• 平均质量: 367.46464
• 单一同位素质量: 367.13544793
• SMILES: c1(C(=O)N2CCN(Cc3sccc3)CCC2)c(noc1)c1ccccc1
• Canonical SMILES: O=C(c1conc1c1ccccc1)N1CCCN(CC1)Cc1cccs1
• InChI: InChI=1S/C20H21N3O2S/c24-20(18-15-25-21-19(18)16-6-2-1-3-7-16)23-10-5-9-22(11-12-23)14-17-8-4-13-26-17/h1-4,6-8,13,15H,5,9-12,14H2
• InChIKey: CUFFTULSRFFXJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-phenyl-1,2-oxazole-4-carbonyl)-4-(thiophen-2-ylmethyl)-1,4-diazepane
• IUPAC传统名: 1-(3-phenyl-1,2-oxazole-4-carbonyl)-4-(thiophen-2-ylmethyl)-1,4-diazepane
• 别名: 1-[(3-phenyl-4-isoxazolyl)carbonyl]-4-(2-thienylmethyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0498005
• LogD (pH = 7.4): 2.7497349
• Log P: 3.213293
• 摩尔折射率: 103.554 cm^3
• 极化性: 40.191494 Å^3
• 极化表面积: 49.58 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: 0
• Log P: 1.05
• LOG S: -2.78
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 4