N-[3-(azepane-1-carbonyl)phenyl]-6-(hydroxymethyl)-1,4-oxazepane-4-carboxamide

• ChemBase编号: 827453
• 分子式: C20H29N3O4
• 平均质量: 375.46196
• 单一同位素质量: 375.21580642
• SMILES: C(=O)(N1CC(COCC1)CO)Nc1cc(C(=O)N2CCCCCC2)ccc1
• Canonical SMILES: OCC1COCCN(C1)C(=O)Nc1cccc(c1)C(=O)N1CCCCCC1
• InChI: InChI=1S/C20H29N3O4/c24-14-16-13-23(10-11-27-15-16)20(26)21-18-7-5-6-17(12-18)19(25)22-8-3-1-2-4-9-22/h5-7,12,16,24H,1-4,8-11,13-15H2,(H,21,26)
• InChIKey: BGUQKNDOMGLMES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(azepane-1-carbonyl)phenyl]-6-(hydroxymethyl)-1,4-oxazepane-4-carboxamide
• IUPAC传统名: N-[3-(azepane-1-carbonyl)phenyl]-6-(hydroxymethyl)-1,4-oxazepane-4-carboxamide
• 别名: N-[3-(azepan-1-ylcarbonyl)phenyl]-6-(hydroxymethyl)-1,4-oxazepane-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.0474415
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0628732
• LogD (pH = 7.4): 1.0628724
• Log P: 1.0628734
• 摩尔折射率: 104.9301 cm^3
• 极化性: 39.32009 Å^3
• 极化表面积: 82.11 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: 4
• 质子供体: 2
• Log P: -0.03
• LOG S: -3.22
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 3