1-(3-phenyl-1,2-oxazole-5-carbonyl)-4-(thiophen-2-ylmethyl)-1,4-diazepane

• ChemBase编号: 382834
• 分子式: C20H21N3O2S
• 平均质量: 367.46464
• 单一同位素质量: 367.13544793
• SMILES: c1(cc(no1)c1ccccc1)C(=O)N1CCN(Cc2sccc2)CCC1
• Canonical SMILES: O=C(c1onc(c1)c1ccccc1)N1CCCN(CC1)Cc1cccs1
• InChI: InChI=1S/C20H21N3O2S/c24-20(19-14-18(21-25-19)16-6-2-1-3-7-16)23-10-5-9-22(11-12-23)15-17-8-4-13-26-17/h1-4,6-8,13-14H,5,9-12,15H2
• InChIKey: CJICTHIJPKRBEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-phenyl-1,2-oxazole-5-carbonyl)-4-(thiophen-2-ylmethyl)-1,4-diazepane
• IUPAC传统名: 1-(3-phenyl-1,2-oxazole-5-carbonyl)-4-(thiophen-2-ylmethyl)-1,4-diazepane
• 别名: 1-[(3-phenyl-5-isoxazolyl)carbonyl]-4-(2-thienylmethyl)-1,4-diazepane

理论计算性质

JChem

• 摩尔折射率: 103.4315 cm^3
• 极化性: 40.193977 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
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2244875
• LogD (pH = 7.4): 2.8250158
• Log P: 3.1332943

Provided by Chembridge

• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0
• Log P: 1.15
• LOG S: -2.86