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

• ChemBase编号: 456290
• 分子式: C20H23N3O3S
• 平均质量: 385.47992
• 单一同位素质量: 385.14601261
• SMILES: n1c(c2sc(cc2)C)oc(c1CN1CCN(C(=O)c2occc2)CCC1)C
• Canonical SMILES: Cc1ccc(s1)c1nc(c(o1)C)CN1CCCN(CC1)C(=O)c1ccco1
• InChI: InChI=1S/C20H23N3O3S/c1-14-6-7-18(27-14)19-21-16(15(2)26-19)13-22-8-4-9-23(11-10-22)20(24)17-5-3-12-25-17/h3,5-7,12H,4,8-11,13H2,1-2H3
• InChIKey: GCORCDUEJNOCCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(furan-2-carbonyl)-4-{[5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl}-1,4-diazepane
• IUPAC传统名: 1-(furan-2-carbonyl)-4-{[5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl}-1,4-diazepane
• 别名: 1-(2-furoyl)-4-{[5-methyl-2-(5-methyl-2-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): 1.7675015
• LogD (pH = 7.4): 2.600281
• Log P: 2.633741
• 摩尔折射率: 115.2335 cm^3
• 极化性: 39.9528 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: 2.69
• LOG S: -3.48
• 极化表面积: 62.72 Å^2
• 可自由旋转的化学键: 4