N-ethyl-4-(2,3,4,5-tetrahydro-1-benzoxepine-4-amido)piperidine-1-carboxamide

• ChemBase编号: 478526
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: C(=O)(N1CCC(NC(=O)C2Cc3c(OCC2)cccc3)CC1)NCC
• Canonical SMILES: CCNC(=O)N1CCC(CC1)NC(=O)C1CCOc2c(C1)cccc2
• InChI: InChI=1S/C19H27N3O3/c1-2-20-19(24)22-10-7-16(8-11-22)21-18(23)15-9-12-25-17-6-4-3-5-14(17)13-15/h3-6,15-16H,2,7-13H2,1H3,(H,20,24)(H,21,23)
• InChIKey: PBVRYVPSZFWJFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-4-(2,3,4,5-tetrahydro-1-benzoxepine-4-amido)piperidine-1-carboxamide
• IUPAC传统名: N-ethyl-4-(2,3,4,5-tetrahydro-1-benzoxepine-4-amido)piperidine-1-carboxamide
• 别名: N-ethyl-4-[(2,3,4,5-tetrahydro-1-benzoxepin-4-ylcarbonyl)amino]piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.121051
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.88471687
• LogD (pH = 7.4): 0.8847173
• Log P: 0.8847173
• 摩尔折射率: 96.0359 cm^3
• 极化性: 37.05021 Å^3
• 极化表面积: 70.67 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: 3
• 质子供体: 2
• Log P: 1.93
• LOG S: -3.37
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 3