4-hydroxy-4-(hydroxymethyl)-N-[6-(3-methoxyphenoxy)pyridin-3-yl]azepane-1-carboxamide

• ChemBase编号: 833274
• 分子式: C20H25N3O5
• 平均质量: 387.4296
• 单一同位素质量: 387.17942092
• SMILES: C(=O)(N1CCC(O)(CO)CCC1)Nc1cnc(Oc2cc(OC)ccc2)cc1
• Canonical SMILES: COc1cccc(c1)Oc1ccc(cn1)NC(=O)N1CCCC(CC1)(O)CO
• InChI: InChI=1S/C20H25N3O5/c1-27-16-4-2-5-17(12-16)28-18-7-6-15(13-21-18)22-19(25)23-10-3-8-20(26,14-24)9-11-23/h2,4-7,12-13,24,26H,3,8-11,14H2,1H3,(H,22,25)
• InChIKey: JOPCEYFUPHXJKB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.3308735
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.113239
• LogD (pH = 7.4): 1.1132478
• Log P: 1.1132528
• 摩尔折射率: 104.8025 cm^3
• 极化性: 39.89534 Å^3
• 极化表面积: 104.15 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: 3
• Log P: -0.51
• LOG S: -2.9
• 极化表面积: 104.15 Å^2
• 可自由旋转的化学键: 5