4-[(dimethylamino)methyl]-1-(2-phenoxybenzoyl)azepan-4-ol

• ChemBase编号: 541419
• 分子式: C22H28N2O3
• 平均质量: 368.46932
• 单一同位素质量: 368.20999277
• SMILES: C(=O)(c1c(Oc2ccccc2)cccc1)N1CCC(CN(C)C)(O)CCC1
• Canonical SMILES: CN(CC1(O)CCCN(CC1)C(=O)c1ccccc1Oc1ccccc1)C
• InChI: InChI=1S/C22H28N2O3/c1-23(2)17-22(26)13-8-15-24(16-14-22)21(25)19-11-6-7-12-20(19)27-18-9-4-3-5-10-18/h3-7,9-12,26H,8,13-17H2,1-2H3
• InChIKey: ODEMTIGUQOYSLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(dimethylamino)methyl]-1-(2-phenoxybenzoyl)azepan-4-ol
• IUPAC传统名: 4-[(dimethylamino)methyl]-1-(2-phenoxybenzoyl)azepan-4-ol
• 别名: 4-[(dimethylamino)methyl]-1-(2-phenoxybenzoyl)-4-azepanol

理论计算性质

JChem

• 极化性: 41.48082 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.369502
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.7262171
• LogD (pH = 7.4): 0.7825385
• Log P: 2.549361
• 摩尔折射率: 107.4482 cm^3

Provided by Chembridge

• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 2.02
• LOG S: -3.61