N-[3-(1,3-oxazol-5-yl)phenyl]-4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carboxamide

• ChemBase编号: 376482
• 分子式: C20H22N4O2S
• 平均质量: 382.47928
• 单一同位素质量: 382.14634696
• SMILES: C(=O)(N1CCN(Cc2sccc2)CCC1)Nc1cc(c2ocnc2)ccc1
• Canonical SMILES: O=C(N1CCCN(CC1)Cc1cccs1)Nc1cccc(c1)c1ocnc1
• InChI: InChI=1S/C20H22N4O2S/c25-20(22-17-5-1-4-16(12-17)19-13-21-15-26-19)24-8-3-7-23(9-10-24)14-18-6-2-11-27-18/h1-2,4-6,11-13,15H,3,7-10,14H2,(H,22,25)
• InChIKey: CRUQJWYOIKHPEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(1,3-oxazol-5-yl)phenyl]-4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carboxamide
• IUPAC传统名: N-[3-(1,3-oxazol-5-yl)phenyl]-4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carboxamide
• 别名: N-[3-(1,3-oxazol-5-yl)phenyl]-4-(2-thienylmethyl)-1,4-diazepane-1-carboxamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 2.01
• LOG S: -3.71
• 极化表面积: 61.61 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 13.158857
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.027777184
• LogD (pH = 7.4): 1.7281709
• Log P: 2.3783145
• 摩尔折射率: 107.5322 cm^3
• 极化性: 41.52353 Å^3
• 极化表面积: 61.61 Å^2
• 可自由旋转的化学键: 4