6-(hydroxymethyl)-N-[3-methoxy-5-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)phenyl]-1,4-oxazepane-4-carboxamide

• ChemBase编号: 469833
• 分子式: C16H22N6O4
• 平均质量: 362.38368
• 单一同位素质量: 362.17025321
• SMILES: n1(nnnc1C)c1cc(NC(=O)N2CC(COCC2)CO)cc(c1)OC
• Canonical SMILES: OCC1COCCN(C1)C(=O)Nc1cc(OC)cc(c1)n1nnnc1C
• InChI: InChI=1S/C16H22N6O4/c1-11-18-19-20-22(11)14-5-13(6-15(7-14)25-2)17-16(24)21-3-4-26-10-12(8-21)9-23/h5-7,12,23H,3-4,8-10H2,1-2H3,(H,17,24)
• InChIKey: ZITZUJHINKXUGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(hydroxymethyl)-N-[3-methoxy-5-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)phenyl]-1,4-oxazepane-4-carboxamide
• IUPAC传统名: 6-(hydroxymethyl)-N-[3-methoxy-5-(5-methyl-1,2,3,4-tetrazol-1-yl)phenyl]-1,4-oxazepane-4-carboxamide
• 别名: 6-(hydroxymethyl)-N-[3-methoxy-5-(5-methyl-1H-tetrazol-1-yl)phenyl]-1,4-oxazepane-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.794527
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.52723634
• LogD (pH = 7.4): -0.5272377
• Log P: -0.52723604
• 摩尔折射率: 97.1541 cm^3
• 极化性: 35.841045 Å^3
• 极化表面积: 114.63 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: -0.57
• LOG S: -2.67
• 极化表面积: 114.63 Å^2
• 可自由旋转的化学键: 4