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

• ChemBase编号: 821825
• 分子式: C15H24N4O3
• 平均质量: 308.37606
• 单一同位素质量: 308.18484065
• SMILES: c1(nc(c[nH]1)C)C(=O)N1CC(OCCC1)CN1CCOCC1
• Canonical SMILES: Cc1c[nH]c(n1)C(=O)N1CCCOC(C1)CN1CCOCC1
• InChI: InChI=1S/C15H24N4O3/c1-12-9-16-14(17-12)15(20)19-3-2-6-22-13(11-19)10-18-4-7-21-8-5-18/h9,13H,2-8,10-11H2,1H3,(H,16,17)
• InChIKey: ZKHOJJDPDSBBMR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.23935
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.538595
• LogD (pH = 7.4): -0.6735259
• Log P: -0.6369463
• 摩尔折射率: 82.657 cm^3
• 极化性: 31.672264 Å^3
• 极化表面积: 70.69 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: 5
• 质子供体: 1
• Log P: -0.96
• LOG S: -1.94
• 极化表面积: 70.69 Å^2
• 可自由旋转的化学键: 3