2-[4-(dimethylamino)phenyl]-1-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]ethan-1-one

• ChemBase编号: 344227
• 分子式: C20H31N3O3
• 平均质量: 361.47844
• 单一同位素质量: 361.23654187
• SMILES: N1(C(=O)Cc2ccc(N(C)C)cc2)CC(CN2CCCC2)(O)COCC1
• Canonical SMILES: O=C(N1CCOCC(C1)(O)CN1CCCC1)Cc1ccc(cc1)N(C)C
• InChI: InChI=1S/C20H31N3O3/c1-21(2)18-7-5-17(6-8-18)13-19(24)23-11-12-26-16-20(25,15-23)14-22-9-3-4-10-22/h5-8,25H,3-4,9-16H2,1-2H3
• InChIKey: JNNIYWFNPIKVDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(dimethylamino)phenyl]-1-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]ethan-1-one
• IUPAC传统名: 2-[4-(dimethylamino)phenyl]-1-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]ethanone
• 别名: 4-{[4-(dimethylamino)phenyl]acetyl}-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 13.26457
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.4786828
• LogD (pH = 7.4): -0.8360837
• Log P: 0.85882276
• 摩尔折射率: 103.8965 cm^3
• 极化性: 39.838448 Å^3
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.98
• LOG S: -2.26
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 5