(4-{[3-(pyridin-2-ylmethoxy)phenyl]methyl}-1,4-oxazepan-6-yl)methanol

• ChemBase编号: 855278
• 分子式: C19H24N2O3
• 平均质量: 328.40546
• 单一同位素质量: 328.17869264
• SMILES: N1(CC(COCC1)CO)Cc1cc(OCc2ncccc2)ccc1
• Canonical SMILES: OCC1COCCN(C1)Cc1cccc(c1)OCc1ccccn1
• InChI: InChI=1S/C19H24N2O3/c22-13-17-12-21(8-9-23-14-17)11-16-4-3-6-19(10-16)24-15-18-5-1-2-7-20-18/h1-7,10,17,22H,8-9,11-15H2
• InChIKey: HOPAFCATSCGUKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (4-{[3-(pyridin-2-ylmethoxy)phenyl]methyl}-1,4-oxazepan-6-yl)methanol
• IUPAC传统名: (4-{[3-(pyridin-2-ylmethoxy)phenyl]methyl}-1,4-oxazepan-6-yl)methanol
• 别名: {4-[3-(pyridin-2-ylmethoxy)benzyl]-1,4-oxazepan-6-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.358562
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9340715
• LogD (pH = 7.4): 0.8311843
• Log P: 1.4904273
• 摩尔折射率: 92.9216 cm^3
• 极化性: 36.53289 Å^3
• 极化表面积: 54.82 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.59
• LOG S: -0.65
• 极化表面积: 54.82 Å^2
• 可自由旋转的化学键: 6