6-(hydroxymethyl)-N-(2,4,6-triethylphenyl)-1,4-oxazepane-4-carboxamide

• ChemBase编号: 629936
• 分子式: C19H30N2O3
• 平均质量: 334.4531
• 单一同位素质量: 334.22564283
• SMILES: C(=O)(Nc1c(cc(cc1CC)CC)CC)N1CC(COCC1)CO
• Canonical SMILES: OCC1COCCN(C1)C(=O)Nc1c(CC)cc(cc1CC)CC
• InChI: InChI=1S/C19H30N2O3/c1-4-14-9-16(5-2)18(17(6-3)10-14)20-19(23)21-7-8-24-13-15(11-21)12-22/h9-10,15,22H,4-8,11-13H2,1-3H3,(H,20,23)
• InChIKey: FWTMTRXWRHRNGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(hydroxymethyl)-N-(2,4,6-triethylphenyl)-1,4-oxazepane-4-carboxamide
• IUPAC传统名: 6-(hydroxymethyl)-N-(2,4,6-triethylphenyl)-1,4-oxazepane-4-carboxamide
• 别名: 6-(hydroxymethyl)-N-(2,4,6-triethylphenyl)-1,4-oxazepane-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.979075
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.3439162
• LogD (pH = 7.4): 3.3439162
• Log P: 3.3439164
• 摩尔折射率: 98.2419 cm^3
• 极化性: 36.95133 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.81
• LOG S: -4.04
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5