4-(4-benzyl-6-hydroxy-1,4-diazepan-1-yl)-N,N-dimethyl-4-oxobutanamide

• ChemBase编号: 674260
• 分子式: C18H27N3O3
• 平均质量: 333.42528
• 单一同位素质量: 333.20524174
• SMILES: N1(C(=O)CCC(=O)N(C)C)CC(CN(Cc2ccccc2)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)C(=O)CCC(=O)N(C)C)Cc1ccccc1
• InChI: InChI=1S/C18H27N3O3/c1-19(2)17(23)8-9-18(24)21-11-10-20(13-16(22)14-21)12-15-6-4-3-5-7-15/h3-7,16,22H,8-14H2,1-2H3
• InChIKey: NOOMLYDCGMGPSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-benzyl-6-hydroxy-1,4-diazepan-1-yl)-N,N-dimethyl-4-oxobutanamide
• IUPAC传统名: 4-(4-benzyl-6-hydroxy-1,4-diazepan-1-yl)-N,N-dimethyl-4-oxobutanamide
• 别名: 4-(4-benzyl-6-hydroxy-1,4-diazepan-1-yl)-N,N-dimethyl-4-oxobutanamide

理论计算性质

JChem

• Acid pKa: 14.496659
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.3639653
• LogD (pH = 7.4): -0.65680003
• Log P: -0.17640617
• 摩尔折射率: 93.3934 cm^3
• 极化性: 36.26356 Å^3
• 极化表面积: 64.09 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: -0.08
• LOG S: -2.87
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 5