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

• ChemBase编号: 430084
• 分子式: C20H27N3O3S
• 平均质量: 389.51168
• 单一同位素质量: 389.17731274
• SMILES: c1(nc(c(o1)C)CN1CCN(C(=O)C2OCCC2)CCC1)c1c(ccs1)C
• Canonical SMILES: O=C(C1CCCO1)N1CCCN(CC1)Cc1nc(oc1C)c1sccc1C
• InChI: InChI=1S/C20H27N3O3S/c1-14-6-12-27-18(14)19-21-16(15(2)26-19)13-22-7-4-8-23(10-9-22)20(24)17-5-3-11-25-17/h6,12,17H,3-5,7-11,13H2,1-2H3
• InChIKey: PVOQBWSJRKXABK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl}-4-(oxolane-2-carbonyl)-1,4-diazepane
• IUPAC传统名: 1-{[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl}-4-(oxolane-2-carbonyl)-1,4-diazepane
• 别名: 1-{[5-methyl-2-(3-methyl-2-thienyl)-1,3-oxazol-4-yl]methyl}-4-(tetrahydrofuran-2-ylcarbonyl)-1,4-diazepane

理论计算性质

JChem

• Acid pKa: 19.941074
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.93963397
• LogD (pH = 7.4): 1.9724244
• Log P: 2.0305128
• 摩尔折射率: 115.8967 cm^3
• 极化性: 41.02406 Å^3
• 极化表面积: 58.81 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: 1.83
• LOG S: -3.6
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 4