4-[(dimethylamino)methyl]-1-(5-propyl-1,2-oxazole-3-carbonyl)azepan-4-ol

• ChemBase编号: 620934
• 分子式: C16H27N3O3
• 平均质量: 309.40388
• 单一同位素质量: 309.20524174
• SMILES: c1(noc(c1)CCC)C(=O)N1CCC(CN(C)C)(O)CCC1
• Canonical SMILES: CCCc1onc(c1)C(=O)N1CCCC(CC1)(O)CN(C)C
• InChI: InChI=1S/C16H27N3O3/c1-4-6-13-11-14(17-22-13)15(20)19-9-5-7-16(21,8-10-19)12-18(2)3/h11,21H,4-10,12H2,1-3H3
• InChIKey: XDWYUXLCJHYADZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(dimethylamino)methyl]-1-(5-propyl-1,2-oxazole-3-carbonyl)azepan-4-ol
• IUPAC传统名: 4-[(dimethylamino)methyl]-1-(5-propyl-1,2-oxazole-3-carbonyl)azepan-4-ol
• 别名: 4-[(dimethylamino)methyl]-1-[(5-propyl-3-isoxazolyl)carbonyl]-4-azepanol

理论计算性质

JChem

• Acid pKa: 14.369501
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.309456
• LogD (pH = 7.4): -0.8007006
• Log P: 0.96612185
• 摩尔折射率: 86.5521 cm^3
• 极化性: 32.62193 Å^3
• 极化表面积: 69.81 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: 5
• 质子供体: 1
• Log P: -0.4
• LOG S: -2.42
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 5