6-(hydroxymethyl)-N-{4-[2-(pyridin-2-yl)ethyl]phenyl}-1,4-oxazepane-4-carboxamide

• ChemBase编号: 438311
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: C(=O)(N1CC(COCC1)CO)Nc1ccc(CCc2ncccc2)cc1
• Canonical SMILES: OCC1COCCN(C1)C(=O)Nc1ccc(cc1)CCc1ccccn1
• InChI: InChI=1S/C20H25N3O3/c24-14-17-13-23(11-12-26-15-17)20(25)22-19-8-5-16(6-9-19)4-7-18-3-1-2-10-21-18/h1-3,5-6,8-10,17,24H,4,7,11-15H2,(H,22,25)
• InChIKey: YVUUQEHHHQYIQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(hydroxymethyl)-N-{4-[2-(pyridin-2-yl)ethyl]phenyl}-1,4-oxazepane-4-carboxamide
• IUPAC传统名: 6-(hydroxymethyl)-N-{4-[2-(pyridin-2-yl)ethyl]phenyl}-1,4-oxazepane-4-carboxamide
• 别名: 6-(hydroxymethyl)-N-[4-(2-pyridin-2-ylethyl)phenyl]-1,4-oxazepane-4-carboxamide

理论计算性质

JChem

• Log P: 1.6625524
• 摩尔折射率: 101.0728 cm^3
• 极化性: 38.36164 Å^3
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.696286
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3350198
• LogD (pH = 7.4): 1.6561819

Provided by Chembridge

• Log P: 0.82
• LOG S: -1.19
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 2