4-(3-hydroxy-3-methylbutyl)-N-[(4-methyl-1,4-oxazepan-6-yl)methyl]benzamide

• ChemBase编号: 744134
• 分子式: C19H30N2O3
• 平均质量: 334.4531
• 单一同位素质量: 334.22564283
• SMILES: C(=O)(NCC1CN(CCOC1)C)c1ccc(cc1)CCC(O)(C)C
• Canonical SMILES: CN1CCOCC(C1)CNC(=O)c1ccc(cc1)CCC(O)(C)C
• InChI: InChI=1S/C19H30N2O3/c1-19(2,23)9-8-15-4-6-17(7-5-15)18(22)20-12-16-13-21(3)10-11-24-14-16/h4-7,16,23H,8-14H2,1-3H3,(H,20,22)
• InChIKey: AICPSJCJWDUZAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-hydroxy-3-methylbutyl)-N-[(4-methyl-1,4-oxazepan-6-yl)methyl]benzamide
• IUPAC传统名: 4-(3-hydroxy-3-methylbutyl)-N-[(4-methyl-1,4-oxazepan-6-yl)methyl]benzamide
• 别名: 4-(3-hydroxy-3-methylbutyl)-N-[(4-methyl-1,4-oxazepan-6-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.979201
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0385727
• LogD (pH = 7.4): 0.73513514
• Log P: 1.5645239
• 摩尔折射率: 96.913 cm^3
• 极化性: 37.289284 Å^3
• 极化表面积: 61.8 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: 2
• Log P: 1.98
• LOG S: -3.33
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 6