N-tert-butyl-2-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylformamido)acetamide

• ChemBase编号: 609713
• 分子式: C17H24N2O3
• 平均质量: 304.38406
• 单一同位素质量: 304.17869264
• SMILES: C(=O)(NCC(=O)NC(C)(C)C)C1Cc2c(OCC1)cccc2
• Canonical SMILES: O=C(NC(C)(C)C)CNC(=O)C1CCOc2c(C1)cccc2
• InChI: InChI=1S/C17H24N2O3/c1-17(2,3)19-15(20)11-18-16(21)13-8-9-22-14-7-5-4-6-12(14)10-13/h4-7,13H,8-11H2,1-3H3,(H,18,21)(H,19,20)
• InChIKey: HQGLFLRAVLAJRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-tert-butyl-2-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylformamido)acetamide
• IUPAC传统名: N-tert-butyl-2-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylformamido)acetamide
• 别名: N-[2-(tert-butylamino)-2-oxoethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 13.035762
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3327547
• LogD (pH = 7.4): 1.3327539
• Log P: 1.3327547
• 摩尔折射率: 84.6007 cm^3
• 极化性: 32.95318 Å^3
• 极化表面积: 67.43 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: 3
• 质子供体: 2
• Log P: 2.06
• LOG S: -3.18
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 4