2-(cyclohexylmethyl)-4-(2,6-dimethoxypyridine-3-carbonyl)morpholine

• ChemBase编号: 747916
• 分子式: C19H28N2O4
• 平均质量: 348.43662
• 单一同位素质量: 348.20490739
• SMILES: c1(C(=O)N2CC(OCC2)CC2CCCCC2)c(nc(cc1)OC)OC
• Canonical SMILES: COc1nc(OC)ccc1C(=O)N1CCOC(C1)CC1CCCCC1
• InChI: InChI=1S/C19H28N2O4/c1-23-17-9-8-16(18(20-17)24-2)19(22)21-10-11-25-15(13-21)12-14-6-4-3-5-7-14/h8-9,14-15H,3-7,10-13H2,1-2H3
• InChIKey: FZWFYANDCDYUGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclohexylmethyl)-4-(2,6-dimethoxypyridine-3-carbonyl)morpholine
• IUPAC传统名: 2-(cyclohexylmethyl)-4-(2,6-dimethoxypyridine-3-carbonyl)morpholine
• 别名: 2-(cyclohexylmethyl)-4-[(2,6-dimethoxy-3-pyridinyl)carbonyl]morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.2493
• LogD (pH = 7.4): 3.249303
• Log P: 3.249303
• 摩尔折射率: 95.494 cm^3
• 极化性: 36.826443 Å^3
• 极化表面积: 60.89 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: 3.98
• LOG S: -4.2
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 3