4-(1-methyl-1H-imidazole-2-carbonyl)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane

• ChemBase编号: 641964
• 分子式: C15H24N4O2
• 平均质量: 292.37666
• 单一同位素质量: 292.18992603
• SMILES: c1(C(=O)N2CC(OCCC2)CN2CCCC2)n(ccn1)C
• Canonical SMILES: Cn1ccnc1C(=O)N1CCCOC(C1)CN1CCCC1
• InChI: InChI=1S/C15H24N4O2/c1-17-9-5-16-14(17)15(20)19-8-4-10-21-13(12-19)11-18-6-2-3-7-18/h5,9,13H,2-4,6-8,10-12H2,1H3
• InChIKey: TVJKJJUGZUNCAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-methyl-1H-imidazole-2-carbonyl)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane
• IUPAC传统名: 4-(1-methylimidazole-2-carbonyl)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane
• 别名: 4-[(1-methyl-1H-imidazol-2-yl)carbonyl]-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.8998766
• LogD (pH = 7.4): -1.1755008
• Log P: 0.07965752
• 摩尔折射率: 81.4287 cm^3
• 极化性: 30.94527 Å^3
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.21
• LOG S: -2.46
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 3