4-[(4-methoxyphenyl)methyl]-2-(morpholin-4-ylmethyl)-1,4-oxazepane

• ChemBase编号: 833551
• 分子式: C18H28N2O3
• 平均质量: 320.42652
• 单一同位素质量: 320.20999277
• SMILES: N1(CC(OCCC1)CN1CCOCC1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1CCCOC(C1)CN1CCOCC1
• InChI: InChI=1S/C18H28N2O3/c1-21-17-5-3-16(4-6-17)13-20-7-2-10-23-18(15-20)14-19-8-11-22-12-9-19/h3-6,18H,2,7-15H2,1H3
• InChIKey: WCZKXWBHNFZMHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-methoxyphenyl)methyl]-2-(morpholin-4-ylmethyl)-1,4-oxazepane
• IUPAC传统名: 4-[(4-methoxyphenyl)methyl]-2-(morpholin-4-ylmethyl)-1,4-oxazepane
• 别名: 4-(4-methoxybenzyl)-2-(morpholin-4-ylmethyl)-1,4-oxazepane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.5798717
• LogD (pH = 7.4): 0.39771885
• Log P: 1.4583417
• 摩尔折射率: 91.7676 cm^3
• 极化性: 36.078644 Å^3
• 极化表面积: 34.17 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: 5
• 质子供体: 0
• Log P: 1.99
• LOG S: -2.23
• 极化表面积: 34.17 Å^2
• 可自由旋转的化学键: 5