4-[4-(dimethylamino)benzoyl]-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol

• ChemBase编号: 613760
• 分子式: C19H29N3O3
• 平均质量: 347.45186
• 单一同位素质量: 347.2208918
• SMILES: N1(C(=O)c2ccc(N(C)C)cc2)CC(CN2CCCC2)(O)COCC1
• Canonical SMILES: O=C(c1ccc(cc1)N(C)C)N1CCOCC(C1)(O)CN1CCCC1
• InChI: InChI=1S/C19H29N3O3/c1-20(2)17-7-5-16(6-8-17)18(23)22-11-12-25-15-19(24,14-22)13-21-9-3-4-10-21/h5-8,24H,3-4,9-15H2,1-2H3
• InChIKey: DJQFRLYKPUSFKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(dimethylamino)benzoyl]-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol
• IUPAC传统名: 4-[4-(dimethylamino)benzoyl]-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol
• 别名: 4-[4-(dimethylamino)benzoyl]-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 13.263986
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.3737836
• LogD (pH = 7.4): -0.8272712
• Log P: 0.8786574
• 摩尔折射率: 99.8451 cm^3
• 极化性: 37.784115 Å^3
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.04
• LOG S: -3.04
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 4