4-methyl-N-[(3S)-2-oxoazepan-3-yl]-N-{[4-(pyridin-2-ylmethoxy)phenyl]methyl}-1,2,5-oxadiazole-3-carboxamide

• ChemBase编号: 492865
• 分子式: C23H25N5O4
• 平均质量: 435.4757
• 单一同位素质量: 435.19065431
• SMILES: c1(C(=O)N([C@@H]2C(=O)NCCCC2)Cc2ccc(OCc3ncccc3)cc2)nonc1C
• Canonical SMILES: O=C1NCCCC[C@@H]1N(C(=O)c1nonc1C)Cc1ccc(cc1)OCc1ccccn1
• InChI: InChI=1S/C23H25N5O4/c1-16-21(27-32-26-16)23(30)28(20-7-3-5-13-25-22(20)29)14-17-8-10-19(11-9-17)31-15-18-6-2-4-12-24-18/h2,4,6,8-12,20H,3,5,7,13-15H2,1H3,(H,25,29)/t20-/m0/s1
• InChIKey: SVUWLDWGNUMBSU-FQEVSTJZSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-[(3S)-2-oxoazepan-3-yl]-N-{[4-(pyridin-2-ylmethoxy)phenyl]methyl}-1,2,5-oxadiazole-3-carboxamide
• IUPAC传统名: 4-methyl-N-[(3S)-2-oxoazepan-3-yl]-N-{[4-(pyridin-2-ylmethoxy)phenyl]methyl}-1,2,5-oxadiazole-3-carboxamide
• 别名: 4-methyl-N-[(3S)-2-oxo-3-azepanyl]-N-[4-(2-pyridinylmethoxy)benzyl]-1,2,5-oxadiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.338205
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.4815431
• LogD (pH = 7.4): 1.489317
• Log P: 1.4894177
• 摩尔折射率: 117.22 cm^3
• 极化性: 44.275826 Å^3
• 极化表面积: 110.45 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.57
• LOG S: -3.52
• 极化表面积: 110.45 Å^2
• 可自由旋转的化学键: 7