2-ethyl-N-({3-[(3-methyloxetan-3-yl)methoxy]phenyl}methyl)-N-[(3S)-2-oxoazepan-3-yl]butanamide

• ChemBase编号: 825801
• 分子式: C24H36N2O4
• 平均质量: 416.55364
• 单一同位素质量: 416.26750764
• SMILES: N(C(=O)C(CC)CC)([C@@H]1C(=O)NCCCC1)Cc1cc(OCC2(COC2)C)ccc1
• Canonical SMILES: CCC(C(=O)N([C@H]1CCCCNC1=O)Cc1cccc(c1)OCC1(C)COC1)CC
• InChI: InChI=1S/C24H36N2O4/c1-4-19(5-2)23(28)26(21-11-6-7-12-25-22(21)27)14-18-9-8-10-20(13-18)30-17-24(3)15-29-16-24/h8-10,13,19,21H,4-7,11-12,14-17H2,1-3H3,(H,25,27)/t21-/m0/s1
• InChIKey: VSAFOVOYTRLTDZ-NRFANRHFSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-N-({3-[(3-methyloxetan-3-yl)methoxy]phenyl}methyl)-N-[(3S)-2-oxoazepan-3-yl]butanamide
• IUPAC传统名: 2-ethyl-N-({3-[(3-methyloxetan-3-yl)methoxy]phenyl}methyl)-N-[(3S)-2-oxoazepan-3-yl]butanamide
• 别名: 2-ethyl-N-{3-[(3-methyl-3-oxetanyl)methoxy]benzyl}-N-[(3S)-2-oxo-3-azepanyl]butanamide

理论计算性质

JChem

• Acid pKa: 14.246751
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.296029
• LogD (pH = 7.4): 3.2960296
• Log P: 3.2960296
• 摩尔折射率: 116.6109 cm^3
• 极化性: 45.80422 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.03
• LOG S: -4.66
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 7