N-cyclohexyl-3-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylformamido)propanamide

• ChemBase编号: 763187
• 分子式: C20H28N2O3
• 平均质量: 344.44792
• 单一同位素质量: 344.20999277
• SMILES: C(=O)(C1Cc2c(OCC1)cccc2)NCCC(=O)NC1CCCCC1
• Canonical SMILES: O=C(NC1CCCCC1)CCNC(=O)C1CCOc2c(C1)cccc2
• InChI: InChI=1S/C20H28N2O3/c23-19(22-17-7-2-1-3-8-17)10-12-21-20(24)16-11-13-25-18-9-5-4-6-15(18)14-16/h4-6,9,16-17H,1-3,7-8,10-14H2,(H,21,24)(H,22,23)
• InChIKey: KNVJPFHIPNDLQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-3-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylformamido)propanamide
• IUPAC传统名: N-cyclohexyl-3-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylformamido)propanamide
• 别名: N-[3-(cyclohexylamino)-3-oxopropyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 15.306558
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3150783
• LogD (pH = 7.4): 2.3150783
• Log P: 2.3150785
• 摩尔折射率: 96.5087 cm^3
• 极化性: 37.746124 Å^3
• 极化表面积: 67.43 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: 3
• 质子供体: 2
• Log P: 2.42
• LOG S: -3.78
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 5