1-tert-butyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1H-pyrrole-3-carboxamide

• ChemBase编号: 514829
• 分子式: C20H26N2O2
• 平均质量: 326.43264
• 单一同位素质量: 326.19942808
• SMILES: c1(cn(cc1)C(C)(C)C)C(=O)NCC1Cc2c(OCC1)cccc2
• Canonical SMILES: O=C(c1ccn(c1)C(C)(C)C)NCC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C20H26N2O2/c1-20(2,3)22-10-8-17(14-22)19(23)21-13-15-9-11-24-18-7-5-4-6-16(18)12-15/h4-8,10,14-15H,9,11-13H2,1-3H3,(H,21,23)
• InChIKey: RPGMOESMMUCXCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-tert-butyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1H-pyrrole-3-carboxamide
• IUPAC传统名: 1-tert-butyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)pyrrole-3-carboxamide
• 别名: 1-tert-butyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1H-pyrrole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.880547
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.5965536
• LogD (pH = 7.4): 3.5965536
• Log P: 3.5965536
• 摩尔折射率: 96.666 cm^3
• 极化性: 36.90534 Å^3
• 极化表面积: 43.26 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: 2
• 质子供体: 1
• Log P: 3.85
• LOG S: -4.87
• 极化表面积: 43.26 Å^2
• 可自由旋转的化学键: 4