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

• ChemBase编号: 382804
• 分子式: C19H22N2O2
• 平均质量: 310.39018
• 单一同位素质量: 310.16812795
• SMILES: n1(c(C(=O)NCC2Cc3c(OCC2)cccc3)ccc1)C1CC1
• Canonical SMILES: O=C(c1cccn1C1CC1)NCC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C19H22N2O2/c22-19(17-5-3-10-21(17)16-7-8-16)20-13-14-9-11-23-18-6-2-1-4-15(18)12-14/h1-6,10,14,16H,7-9,11-13H2,(H,20,22)
• InChIKey: LOPIDRFFOHAPIX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.724331
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.9281595
• LogD (pH = 7.4): 2.9281597
• Log P: 2.9281597
• 摩尔折射率: 89.9491 cm^3
• 极化性: 34.333973 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: 2.51
• LOG S: -3.61
• 极化表面积: 43.26 Å^2
• 可自由旋转的化学键: 4