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

• ChemBase编号: 443463
• 分子式: C16H21N3O2S
• 平均质量: 319.42184
• 单一同位素质量: 319.13544793
• SMILES: c1(nc(oc1C)C)C(=O)N1CCN(Cc2sccc2)CCC1
• Canonical SMILES: Cc1oc(c(n1)C(=O)N1CCCN(CC1)Cc1cccs1)C
• InChI: InChI=1S/C16H21N3O2S/c1-12-15(17-13(2)21-12)16(20)19-7-4-6-18(8-9-19)11-14-5-3-10-22-14/h3,5,10H,4,6-9,11H2,1-2H3
• InChIKey: CUDBMRFIFFQPTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(dimethyl-1,3-oxazole-4-carbonyl)-4-(thiophen-2-ylmethyl)-1,4-diazepane
• IUPAC传统名: 1-(dimethyl-1,3-oxazole-4-carbonyl)-4-(thiophen-2-ylmethyl)-1,4-diazepane
• 别名: 1-[(2,5-dimethyl-1,3-oxazol-4-yl)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): -0.58862823
• LogD (pH = 7.4): 1.0739515
• Log P: 1.4660398
• 摩尔折射率: 87.2756 cm^3
• 极化性: 32.80722 Å^3
• 极化表面积: 49.58 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: 4
• 质子供体: 0
• Log P: -0.07
• LOG S: -2.78
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 3