{4-[5-(morpholine-4-carbonyl)pyridin-2-yl]-1,4-oxazepan-6-yl}methanol

• ChemBase编号: 637189
• 分子式: C16H23N3O4
• 平均质量: 321.37152
• 单一同位素质量: 321.16885623
• SMILES: C(=O)(c1cnc(N2CC(COCC2)CO)cc1)N1CCOCC1
• Canonical SMILES: OCC1COCCN(C1)c1ccc(cn1)C(=O)N1CCOCC1
• InChI: InChI=1S/C16H23N3O4/c20-11-13-10-19(5-8-23-12-13)15-2-1-14(9-17-15)16(21)18-3-6-22-7-4-18/h1-2,9,13,20H,3-8,10-12H2
• InChIKey: ORGSYVBMODTUQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[5-(morpholine-4-carbonyl)pyridin-2-yl]-1,4-oxazepan-6-yl}methanol
• IUPAC传统名: {4-[5-(morpholine-4-carbonyl)pyridin-2-yl]-1,4-oxazepan-6-yl}methanol
• 别名: {4-[5-(morpholin-4-ylcarbonyl)pyridin-2-yl]-1,4-oxazepan-6-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.357804
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.39962852
• LogD (pH = 7.4): -0.31839824
• Log P: -0.31724986
• 摩尔折射率: 86.5137 cm^3
• 极化性: 32.433365 Å^3
• 极化表面积: 75.13 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: 5
• 质子供体: 1
• Log P: -1.96
• LOG S: -1.18
• 极化表面积: 75.13 Å^2
• 可自由旋转的化学键: 3