N-cyclopropyl-1-[2-(4,6,7-trimethyl-1-benzofuran-3-yl)acetyl]piperazine-2-carboxamide

• ChemBase编号: 783683
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: N1(C(C(=O)NC2CC2)CNCC1)C(=O)Cc1c2c(oc1)c(c(cc2C)C)C
• Canonical SMILES: O=C(C1CNCCN1C(=O)Cc1coc2c1c(C)cc(c2C)C)NC1CC1
• InChI: InChI=1S/C21H27N3O3/c1-12-8-13(2)19-15(11-27-20(19)14(12)3)9-18(25)24-7-6-22-10-17(24)21(26)23-16-4-5-16/h8,11,16-17,22H,4-7,9-10H2,1-3H3,(H,23,26)
• InChIKey: ZTBLONSJHWAXLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-[2-(4,6,7-trimethyl-1-benzofuran-3-yl)acetyl]piperazine-2-carboxamide
• IUPAC传统名: N-cyclopropyl-1-[2-(4,6,7-trimethyl-1-benzofuran-3-yl)acetyl]piperazine-2-carboxamide
• 别名: N-cyclopropyl-1-[(4,6,7-trimethyl-1-benzofuran-3-yl)acetyl]-2-piperazinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.043176
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.41429394
• LogD (pH = 7.4): 1.8204297
• Log P: 1.9871004
• 摩尔折射率: 103.4613 cm^3
• 极化性: 40.89214 Å^3
• 极化表面积: 74.58 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: 4
• 质子供体: 2
• Log P: 2.5
• LOG S: -4.03
• 极化表面积: 74.58 Å^2
• 可自由旋转的化学键: 4