N-{1,9-dioxaspiro[5.5]undecan-4-yl}-4-methoxy-3-(morpholin-4-yl)benzamide

• ChemBase编号: 772753
• 分子式: C21H30N2O5
• 平均质量: 390.4733
• 单一同位素质量: 390.21547207
• SMILES: c1(N2CCOCC2)cc(C(=O)NC2CC3(OCC2)CCOCC3)ccc1OC
• Canonical SMILES: COc1ccc(cc1N1CCOCC1)C(=O)NC1CCOC2(C1)CCOCC2
• InChI: InChI=1S/C21H30N2O5/c1-25-19-3-2-16(14-18(19)23-7-12-27-13-8-23)20(24)22-17-4-9-28-21(15-17)5-10-26-11-6-21/h2-3,14,17H,4-13,15H2,1H3,(H,22,24)
• InChIKey: WEHFDMKOQFYFOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1,9-dioxaspiro[5.5]undecan-4-yl}-4-methoxy-3-(morpholin-4-yl)benzamide
• IUPAC传统名: N-{1,9-dioxaspiro[5.5]undecan-4-yl}-4-methoxy-3-(morpholin-4-yl)benzamide
• 别名: N-1,9-dioxaspiro[5.5]undec-4-yl-4-methoxy-3-morpholin-4-ylbenzamide

理论计算性质

JChem

• Acid pKa: 15.259515
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.62557477
• LogD (pH = 7.4): 0.6255752
• Log P: 0.62557524
• 摩尔折射率: 106.84 cm^3
• 极化性: 40.690285 Å^3
• 极化表面积: 69.26 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: 1
• Log P: -1.04
• LOG S: -3.83
• 极化表面积: 69.26 Å^2
• 可自由旋转的化学键: 4