N-{2-[4-(oxan-4-yl)morpholin-2-yl]ethyl}cycloheptanecarboxamide

• ChemBase编号: 750565
• 分子式: C19H34N2O3
• 平均质量: 338.48486
• 单一同位素质量: 338.25694296
• SMILES: N1(CC(OCC1)CCNC(=O)C1CCCCCC1)C1CCOCC1
• Canonical SMILES: O=C(C1CCCCCC1)NCCC1OCCN(C1)C1CCOCC1
• InChI: InChI=1S/C19H34N2O3/c22-19(16-5-3-1-2-4-6-16)20-10-7-18-15-21(11-14-24-18)17-8-12-23-13-9-17/h16-18H,1-15H2,(H,20,22)
• InChIKey: NTAKEQOFLUMYCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[4-(oxan-4-yl)morpholin-2-yl]ethyl}cycloheptanecarboxamide
• IUPAC传统名: N-{2-[4-(oxan-4-yl)morpholin-2-yl]ethyl}cycloheptanecarboxamide
• 别名: N-{2-[4-(tetrahydro-2H-pyran-4-yl)morpholin-2-yl]ethyl}cycloheptanecarboxamide

理论计算性质

JChem

• Acid pKa: 16.017963
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.806046
• LogD (pH = 7.4): 0.95455986
• Log P: 1.6325155
• 摩尔折射率: 95.2705 cm^3
• 极化性: 37.6596 Å^3
• 极化表面积: 50.8 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: 4
• 质子供体: 1
• Log P: 3.3
• LOG S: -4.49
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 5