6-(1,4-oxazepan-4-yl)-N-{3-[2-(propan-2-yl)-1H-imidazol-1-yl]propyl}pyridine-3-carboxamide

• ChemBase编号: 512764
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: c1(n(ccn1)CCCNC(=O)c1cnc(N2CCCOCC2)cc1)C(C)C
• Canonical SMILES: O=C(c1ccc(nc1)N1CCOCCC1)NCCCn1ccnc1C(C)C
• InChI: InChI=1S/C20H29N5O2/c1-16(2)19-21-8-11-25(19)9-3-7-22-20(26)17-5-6-18(23-15-17)24-10-4-13-27-14-12-24/h5-6,8,11,15-16H,3-4,7,9-10,12-14H2,1-2H3,(H,22,26)
• InChIKey: RYZZLHFPFLGRHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(1,4-oxazepan-4-yl)-N-{3-[2-(propan-2-yl)-1H-imidazol-1-yl]propyl}pyridine-3-carboxamide
• IUPAC传统名: N-[3-(2-isopropylimidazol-1-yl)propyl]-6-(1,4-oxazepan-4-yl)pyridine-3-carboxamide
• 别名: N-[3-(2-isopropyl-1H-imidazol-1-yl)propyl]-6-(1,4-oxazepan-4-yl)nicotinamide

理论计算性质

JChem

• Acid pKa: 14.610874
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6504672
• LogD (pH = 7.4): 1.5479583
• Log P: 1.7073239
• 摩尔折射率: 107.0062 cm^3
• 极化性: 39.96274 Å^3
• 极化表面积: 72.28 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: 5
• 质子供体: 1
• Log P: 2.06
• LOG S: -5.43
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 6