N-{[1-(morpholin-4-yl)cyclohexyl]methyl}-3-(1,2-oxazinan-2-yl)propanamide

• ChemBase编号: 789302
• 分子式: C18H33N3O3
• 平均质量: 339.47292
• 单一同位素质量: 339.25219193
• SMILES: N1(C2(CNC(=O)CCN3OCCCC3)CCCCC2)CCOCC1
• Canonical SMILES: O=C(NCC1(CCCCC1)N1CCOCC1)CCN1CCCCO1
• InChI: InChI=1S/C18H33N3O3/c22-17(6-10-21-9-4-5-13-24-21)19-16-18(7-2-1-3-8-18)20-11-14-23-15-12-20/h1-16H2,(H,19,22)
• InChIKey: HRPPBWWEJRURRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(morpholin-4-yl)cyclohexyl]methyl}-3-(1,2-oxazinan-2-yl)propanamide
• IUPAC传统名: N-{[1-(morpholin-4-yl)cyclohexyl]methyl}-3-(1,2-oxazinan-2-yl)propanamide
• 别名: N-[(1-morpholin-4-ylcyclohexyl)methyl]-3-(1,2-oxazinan-2-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.942341
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0742015
• LogD (pH = 7.4): 0.54032356
• Log P: 0.86394477
• 摩尔折射率: 93.9816 cm^3
• 极化性: 37.348866 Å^3
• 极化表面积: 54.04 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: 2.71
• LOG S: -3.99
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 6