N-methyl-2-(2-oxoazepan-1-yl)-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)acetamide

• ChemBase编号: 516251
• 分子式: C17H25N3O3
• 平均质量: 319.3987
• 单一同位素质量: 319.18959168
• SMILES: c1(noc2c1CCCC2)CN(C(=O)CN1C(=O)CCCCC1)C
• Canonical SMILES: CN(C(=O)CN1CCCCCC1=O)Cc1noc2c1CCCC2
• InChI: InChI=1S/C17H25N3O3/c1-19(11-14-13-7-4-5-8-15(13)23-18-14)17(22)12-20-10-6-2-3-9-16(20)21/h2-12H2,1H3
• InChIKey: PZIADTGLURFLFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(2-oxoazepan-1-yl)-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)acetamide
• IUPAC传统名: N-methyl-2-(2-oxoazepan-1-yl)-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)acetamide
• 别名: N-methyl-2-(2-oxoazepan-1-yl)-N-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 19.4492
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0384341
• LogD (pH = 7.4): 1.0384352
• Log P: 1.0384352
• 摩尔折射率: 87.1029 cm^3
• 极化性: 32.93999 Å^3
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.33
• LOG S: -2.67
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 4