N-[2-(azepan-1-yl)-2-phenylethyl]-1-cyclopropyl-1H-pyrrole-2-carboxamide

• ChemBase编号: 708640
• 分子式: C22H29N3O
• 平均质量: 351.48516
• 单一同位素质量: 351.23106256
• SMILES: n1(c(C(=O)NCC(N2CCCCCC2)c2ccccc2)ccc1)C1CC1
• Canonical SMILES: O=C(c1cccn1C1CC1)NCC(c1ccccc1)N1CCCCCC1
• InChI: InChI=1S/C22H29N3O/c26-22(20-11-8-16-25(20)19-12-13-19)23-17-21(18-9-4-3-5-10-18)24-14-6-1-2-7-15-24/h3-5,8-11,16,19,21H,1-2,6-7,12-15,17H2,(H,23,26)
• InChIKey: ZTAJKUCLRIQANS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(azepan-1-yl)-2-phenylethyl]-1-cyclopropyl-1H-pyrrole-2-carboxamide
• IUPAC传统名: N-[2-(azepan-1-yl)-2-phenylethyl]-1-cyclopropylpyrrole-2-carboxamide
• 别名: N-(2-azepan-1-yl-2-phenylethyl)-1-cyclopropyl-1H-pyrrole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.701941
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.7585147
• LogD (pH = 7.4): 2.439957
• Log P: 3.8345075
• 摩尔折射率: 105.8222 cm^3
• 极化性: 40.72115 Å^3
• 极化表面积: 37.27 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.52
• LOG S: -3.92
• 极化表面积: 37.27 Å^2
• 可自由旋转的化学键: 6