N-[2-(benzyloxy)phenyl]-6-[(dimethylamino)methyl]-1,4-oxazepane-4-carboxamide

• ChemBase编号: 743188
• 分子式: C22H29N3O3
• 平均质量: 383.48396
• 单一同位素质量: 383.2208918
• SMILES: C(=O)(N1CC(CN(C)C)COCC1)Nc1c(OCc2ccccc2)cccc1
• Canonical SMILES: CN(CC1COCCN(C1)C(=O)Nc1ccccc1OCc1ccccc1)C
• InChI: InChI=1S/C22H29N3O3/c1-24(2)14-19-15-25(12-13-27-16-19)22(26)23-20-10-6-7-11-21(20)28-17-18-8-4-3-5-9-18/h3-11,19H,12-17H2,1-2H3,(H,23,26)
• InChIKey: GHEDCLLJSKRXDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(benzyloxy)phenyl]-6-[(dimethylamino)methyl]-1,4-oxazepane-4-carboxamide
• IUPAC传统名: N-[2-(benzyloxy)phenyl]-6-[(dimethylamino)methyl]-1,4-oxazepane-4-carboxamide
• 别名: N-[2-(benzyloxy)phenyl]-6-[(dimethylamino)methyl]-1,4-oxazepane-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.859459
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.550533
• LogD (pH = 7.4): 0.9281902
• Log P: 2.7454946
• 摩尔折射率: 112.1179 cm^3
• 极化性: 42.83231 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: 4
• 质子供体: 1
• Log P: 2.17
• LOG S: -3.85
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 6