N-methyl-3-[(morpholine-4-carbonyl)amino]-N-phenylazepane-1-carboxamide

• ChemBase编号: 315232
• 分子式: C19H28N4O3
• 平均质量: 360.45062
• 单一同位素质量: 360.21614078
• SMILES: C(=O)(N1CC(NC(=O)N2CCOCC2)CCCC1)N(c1ccccc1)C
• Canonical SMILES: CN(C(=O)N1CCCCC(C1)NC(=O)N1CCOCC1)c1ccccc1
• InChI: InChI=1S/C19H28N4O3/c1-21(17-8-3-2-4-9-17)19(25)23-10-6-5-7-16(15-23)20-18(24)22-11-13-26-14-12-22/h2-4,8-9,16H,5-7,10-15H2,1H3,(H,20,24)
• InChIKey: MMWZFTWFFCIKSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-[(morpholine-4-carbonyl)amino]-N-phenylazepane-1-carboxamide
• IUPAC传统名: N-methyl-3-(morpholine-4-carbonylamino)-N-phenylazepane-1-carboxamide
• 别名: N-methyl-3-[(morpholin-4-ylcarbonyl)amino]-N-phenylazepane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.131625
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0161309
• LogD (pH = 7.4): 1.0161309
• Log P: 1.016131
• 摩尔折射率: 99.2574 cm^3
• 极化性: 38.200882 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.72
• LOG S: -3.3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 2