1-{4-[4-methoxy-2-(2-methyl-1,4-oxazepane-4-carbonyl)phenoxy]piperidin-1-yl}ethan-1-one

• ChemBase编号: 395053
• 分子式: C21H30N2O5
• 平均质量: 390.4733
• 单一同位素质量: 390.21547207
• SMILES: c1(C(=O)N2CC(OCCC2)C)c(OC2CCN(C(=O)C)CC2)ccc(c1)OC
• Canonical SMILES: COc1ccc(c(c1)C(=O)N1CCCOC(C1)C)OC1CCN(CC1)C(=O)C
• InChI: InChI=1S/C21H30N2O5/c1-15-14-23(9-4-12-27-15)21(25)19-13-18(26-3)5-6-20(19)28-17-7-10-22(11-8-17)16(2)24/h5-6,13,15,17H,4,7-12,14H2,1-3H3
• InChIKey: PZNREUGHJGEGCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[4-methoxy-2-(2-methyl-1,4-oxazepane-4-carbonyl)phenoxy]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 1-{4-[4-methoxy-2-(2-methyl-1,4-oxazepane-4-carbonyl)phenoxy]piperidin-1-yl}ethanone
• 别名: 4-{2-[(1-acetylpiperidin-4-yl)oxy]-5-methoxybenzoyl}-2-methyl-1,4-oxazepane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.46763033
• LogD (pH = 7.4): 0.46763048
• Log P: 0.46763048
• 摩尔折射率: 105.9372 cm^3
• 极化性: 40.777676 Å^3
• 极化表面积: 68.31 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.45
• LOG S: -3.29
• 极化表面积: 68.31 Å^2
• 可自由旋转的化学键: 4