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

• ChemBase编号: 761989
• 分子式: C25H29N5O4
• 平均质量: 463.52886
• 单一同位素质量: 463.22195443
• SMILES: c1(C(=O)N([C@@H]2C(=O)NCCCC2)Cc2ccc(cc2)OCCCc2cnccc2)nonc1C
• Canonical SMILES: O=C1NCCCC[C@@H]1N(C(=O)c1nonc1C)Cc1ccc(cc1)OCCCc1cccnc1
• InChI: InChI=1S/C25H29N5O4/c1-18-23(29-34-28-18)25(32)30(22-8-2-3-14-27-24(22)31)17-20-9-11-21(12-10-20)33-15-5-7-19-6-4-13-26-16-19/h4,6,9-13,16,22H,2-3,5,7-8,14-15,17H2,1H3,(H,27,31)/t22-/m0/s1
• InChIKey: MRBHHRSHCIQTIP-QFIPXVFZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.340282
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.8618923
• LogD (pH = 7.4): 2.1357112
• Log P: 2.1411755
• 摩尔折射率: 127.0982 cm^3
• 极化性: 47.87356 Å^3
• 极化表面积: 110.45 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.28
• LOG S: -3.94
• 极化表面积: 110.45 Å^2
• 可自由旋转的化学键: 9