N-{[5-(5-methylpyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(pyrrolidin-1-yl)acetamide

• ChemBase编号: 384731
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: c12c(OC(C2)CNC(=O)CN2CCCC2)ccc(c1)c1ncc(cc1)C
• Canonical SMILES: O=C(CN1CCCC1)NCC1Cc2c(O1)ccc(c2)c1ccc(cn1)C
• InChI: InChI=1S/C21H25N3O2/c1-15-4-6-19(22-12-15)16-5-7-20-17(10-16)11-18(26-20)13-23-21(25)14-24-8-2-3-9-24/h4-7,10,12,18H,2-3,8-9,11,13-14H2,1H3,(H,23,25)
• InChIKey: GRXXQGRVWSQJOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(5-methylpyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(pyrrolidin-1-yl)acetamide
• IUPAC传统名: N-{[5-(5-methylpyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(pyrrolidin-1-yl)acetamide
• 别名: N-{[5-(5-methyl-2-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(1-pyrrolidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.251348
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.31505388
• LogD (pH = 7.4): 2.1073027
• Log P: 2.5632136
• 摩尔折射率: 101.5131 cm^3
• 极化性: 40.682343 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.54
• LOG S: -3.96
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5