N-({1-[(2-methyl-1H-imidazol-4-yl)methyl]pyrrolidin-3-yl}methyl)-2,3-dihydro-1-benzofuran-7-carboxamide

• ChemBase编号: 548692
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: c1(c2OCCc2ccc1)C(=O)NCC1CN(Cc2nc([nH]c2)C)CC1
• Canonical SMILES: O=C(c1cccc2c1OCC2)NCC1CCN(C1)Cc1c[nH]c(n1)C
• InChI: InChI=1S/C19H24N4O2/c1-13-20-10-16(22-13)12-23-7-5-14(11-23)9-21-19(24)17-4-2-3-15-6-8-25-18(15)17/h2-4,10,14H,5-9,11-12H2,1H3,(H,20,22)(H,21,24)
• InChIKey: TULRMSMFKYVQJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2-methyl-1H-imidazol-4-yl)methyl]pyrrolidin-3-yl}methyl)-2,3-dihydro-1-benzofuran-7-carboxamide
• IUPAC传统名: N-({1-[(2-methyl-1H-imidazol-4-yl)methyl]pyrrolidin-3-yl}methyl)-2,3-dihydro-1-benzofuran-7-carboxamide
• 别名: N-({1-[(2-methyl-1H-imidazol-4-yl)methyl]pyrrolidin-3-yl}methyl)-2,3-dihydro-1-benzofuran-7-carboxamide

理论计算性质

JChem

• Acid pKa: 13.369843
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2491711
• LogD (pH = 7.4): 0.32497188
• Log P: 0.82471406
• 摩尔折射率: 96.8611 cm^3
• 极化性: 36.73508 Å^3
• 极化表面积: 70.25 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: 2
• Log P: -0.04
• LOG S: -2.96
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 5