2-(2-methoxy-4-methylphenoxymethyl)-N-[(3S)-2-oxoazepan-3-yl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 388867
• 分子式: C19H23N3O5
• 平均质量: 373.40302
• 单一同位素质量: 373.16377085
• SMILES: c1(nc(oc1)COc1c(cc(cc1)C)OC)C(=O)N[C@@H]1C(=O)NCCCC1
• Canonical SMILES: COc1cc(C)ccc1OCc1occ(n1)C(=O)N[C@H]1CCCCNC1=O
• InChI: InChI=1S/C19H23N3O5/c1-12-6-7-15(16(9-12)25-2)26-11-17-21-14(10-27-17)19(24)22-13-5-3-4-8-20-18(13)23/h6-7,9-10,13H,3-5,8,11H2,1-2H3,(H,20,23)(H,22,24)/t13-/m0/s1
• InChIKey: LXTWIJFFGQVXRP-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methoxy-4-methylphenoxymethyl)-N-[(3S)-2-oxoazepan-3-yl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-(2-methoxy-4-methylphenoxymethyl)-N-[(3S)-2-oxoazepan-3-yl]-1,3-oxazole-4-carboxamide
• 别名: 2-[(2-methoxy-4-methylphenoxy)methyl]-N-[(3S)-2-oxo-3-azepanyl]-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.2112465
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3280615
• LogD (pH = 7.4): 1.3280555
• Log P: 1.3280615
• 摩尔折射率: 96.9685 cm^3
• 极化性: 37.158474 Å^3
• 极化表面积: 102.69 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: 6
• 质子供体: 2
• Log P: 1.78
• LOG S: -2.77
• 极化表面积: 102.69 Å^2
• 可自由旋转的化学键: 5