1-(furan-2-carbonyl)-4-{[5-methyl-2-(thiophen-3-yl)-1,3-oxazol-4-yl]methyl}-1,4-diazepane

• ChemBase编号: 579130
• 分子式: C19H21N3O3S
• 平均质量: 371.45334
• 单一同位素质量: 371.13036255
• SMILES: c1(nc(c(o1)C)CN1CCN(C(=O)c2occc2)CCC1)c1cscc1
• Canonical SMILES: O=C(c1ccco1)N1CCCN(CC1)Cc1nc(oc1C)c1ccsc1
• InChI: InChI=1S/C19H21N3O3S/c1-14-16(20-18(25-14)15-5-11-26-13-15)12-21-6-3-7-22(9-8-21)19(23)17-4-2-10-24-17/h2,4-5,10-11,13H,3,6-9,12H2,1H3
• InChIKey: OKRLMDCQWVGENZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(furan-2-carbonyl)-4-{[5-methyl-2-(thiophen-3-yl)-1,3-oxazol-4-yl]methyl}-1,4-diazepane
• IUPAC传统名: 1-(furan-2-carbonyl)-4-{[5-methyl-2-(thiophen-3-yl)-1,3-oxazol-4-yl]methyl}-1,4-diazepane
• 别名: 1-(2-furoyl)-4-{[5-methyl-2-(3-thienyl)-1,3-oxazol-4-yl]methyl}-1,4-diazepane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.99095225
• LogD (pH = 7.4): 1.9444112
• Log P: 1.9911741
• 摩尔折射率: 110.3931 cm^3
• 极化性: 38.190285 Å^3
• 极化表面积: 62.72 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: 5
• 质子供体: 0
• Log P: 1.98
• LOG S: -2.89
• 极化表面积: 62.72 Å^2
• 可自由旋转的化学键: 4