4-[(dimethylamino)methyl]-1-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)azepan-4-ol

• ChemBase编号: 475549
• 分子式: C17H27N3O3
• 平均质量: 321.41458
• 单一同位素质量: 321.20524174
• SMILES: c1(noc2c1CCCC2)C(=O)N1CCC(CN(C)C)(O)CCC1
• Canonical SMILES: CN(CC1(O)CCCN(CC1)C(=O)c1noc2c1CCCC2)C
• InChI: InChI=1S/C17H27N3O3/c1-19(2)12-17(22)8-5-10-20(11-9-17)16(21)15-13-6-3-4-7-14(13)23-18-15/h22H,3-12H2,1-2H3
• InChIKey: PXXVJRPLPWAHOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(dimethylamino)methyl]-1-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)azepan-4-ol
• IUPAC传统名: 4-[(dimethylamino)methyl]-1-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)azepan-4-ol
• 别名: 4-[(dimethylamino)methyl]-1-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylcarbonyl)-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): -2.2597606
• LogD (pH = 7.4): -0.7510051
• Log P: 1.0158173
• 摩尔折射率: 89.7911 cm^3
• 极化性: 33.661865 Å^3
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.24
• LOG S: -2.65
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 3