4-(2-methyl-1H-imidazol-1-yl)-N-[1-(morpholine-4-carbonyl)azepan-3-yl]butanamide

• ChemBase编号: 824615
• 分子式: C19H31N5O3
• 平均质量: 377.48114
• 单一同位素质量: 377.24268988
• SMILES: C(=O)(N1CC(NC(=O)CCCn2c(ncc2)C)CCCC1)N1CCOCC1
• Canonical SMILES: O=C(NC1CCCCN(C1)C(=O)N1CCOCC1)CCCn1ccnc1C
• InChI: InChI=1S/C19H31N5O3/c1-16-20-7-10-22(16)9-4-6-18(25)21-17-5-2-3-8-24(15-17)19(26)23-11-13-27-14-12-23/h7,10,17H,2-6,8-9,11-15H2,1H3,(H,21,25)
• InChIKey: HMEYPVCFTYTUQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methyl-1H-imidazol-1-yl)-N-[1-(morpholine-4-carbonyl)azepan-3-yl]butanamide
• IUPAC传统名: 4-(2-methylimidazol-1-yl)-N-[1-(morpholine-4-carbonyl)azepan-3-yl]butanamide
• 别名: 4-(2-methyl-1H-imidazol-1-yl)-N-[1-(morpholin-4-ylcarbonyl)azepan-3-yl]butanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3400245
• LogD (pH = 7.4): -0.5721814
• Log P: -0.3271145
• 摩尔折射率: 102.2552 cm^3
• 极化性: 39.364365 Å^3
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.588012

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.51
• LOG S: -2.83
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 5