6-(hydroxymethyl)-N-[6-(3-methoxyphenoxy)pyridin-3-yl]-1,4-oxazepane-4-carboxamide

• ChemBase编号: 739247
• 分子式: C19H23N3O5
• 平均质量: 373.40302
• 单一同位素质量: 373.16377085
• SMILES: C(=O)(N1CC(COCC1)CO)Nc1cnc(Oc2cc(OC)ccc2)cc1
• Canonical SMILES: OCC1COCCN(C1)C(=O)Nc1ccc(nc1)Oc1cccc(c1)OC
• InChI: InChI=1S/C19H23N3O5/c1-25-16-3-2-4-17(9-16)27-18-6-5-15(10-20-18)21-19(24)22-7-8-26-13-14(11-22)12-23/h2-6,9-10,14,23H,7-8,11-13H2,1H3,(H,21,24)
• InChIKey: PFMKJJOIYFVZCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(hydroxymethyl)-N-[6-(3-methoxyphenoxy)pyridin-3-yl]-1,4-oxazepane-4-carboxamide
• IUPAC传统名: 6-(hydroxymethyl)-N-[6-(3-methoxyphenoxy)pyridin-3-yl]-1,4-oxazepane-4-carboxamide
• 别名: 6-(hydroxymethyl)-N-[6-(3-methoxyphenoxy)pyridin-3-yl]-1,4-oxazepane-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.332062
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1893334
• LogD (pH = 7.4): 1.1893421
• Log P: 1.1893471
• 摩尔折射率: 100.1759 cm^3
• 极化性: 38.13208 Å^3
• 极化表面积: 93.15 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: 6
• 质子供体: 2
• Log P: -0.62
• LOG S: -2.7
• 极化表面积: 93.15 Å^2
• 可自由旋转的化学键: 5