6-(hydroxymethyl)-N-[4-(thiophen-2-ylmethoxy)phenyl]-1,4-oxazepane-4-carboxamide

• ChemBase编号: 395543
• 分子式: C18H22N2O4S
• 平均质量: 362.44328
• 单一同位素质量: 362.13002819
• SMILES: C(=O)(N1CC(COCC1)CO)Nc1ccc(OCc2sccc2)cc1
• Canonical SMILES: OCC1COCCN(C1)C(=O)Nc1ccc(cc1)OCc1cccs1
• InChI: InChI=1S/C18H22N2O4S/c21-11-14-10-20(7-8-23-12-14)18(22)19-15-3-5-16(6-4-15)24-13-17-2-1-9-25-17/h1-6,9,14,21H,7-8,10-13H2,(H,19,22)
• InChIKey: DEKMOYBGGIDACD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(hydroxymethyl)-N-[4-(thiophen-2-ylmethoxy)phenyl]-1,4-oxazepane-4-carboxamide
• IUPAC传统名: 6-(hydroxymethyl)-N-[4-(thiophen-2-ylmethoxy)phenyl]-1,4-oxazepane-4-carboxamide
• 别名: 6-(hydroxymethyl)-N-[4-(2-thienylmethoxy)phenyl]-1,4-oxazepane-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.981291
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9496294
• LogD (pH = 7.4): 1.9496293
• Log P: 1.9496294
• 摩尔折射率: 97.281 cm^3
• 极化性: 36.94048 Å^3
• 极化表面积: 71.03 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: 4
• 质子供体: 2
• Log P: 1.01
• LOG S: -2.71
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 5