N-{[1-(1H-1,3-benzodiazol-2-ylmethyl)pyrrolidin-3-yl]methyl}-3-methylfuran-2-carboxamide

• ChemBase编号: 524714
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: n1c([nH]c2c1cccc2)CN1CC(CNC(=O)c2c(cco2)C)CC1
• Canonical SMILES: O=C(c1occc1C)NCC1CCN(C1)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C19H22N4O2/c1-13-7-9-25-18(13)19(24)20-10-14-6-8-23(11-14)12-17-21-15-4-2-3-5-16(15)22-17/h2-5,7,9,14H,6,8,10-12H2,1H3,(H,20,24)(H,21,22)
• InChIKey: QTQUXJDDCYJQOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(1H-1,3-benzodiazol-2-ylmethyl)pyrrolidin-3-yl]methyl}-3-methylfuran-2-carboxamide
• IUPAC传统名: N-{[1-(1H-1,3-benzodiazol-2-ylmethyl)pyrrolidin-3-yl]methyl}-3-methylfuran-2-carboxamide
• 别名: N-{[1-(1H-benzimidazol-2-ylmethyl)pyrrolidin-3-yl]methyl}-3-methyl-2-furamide

理论计算性质

JChem

• Acid pKa: 11.480094
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.051949367
• LogD (pH = 7.4): 1.5134763
• Log P: 1.7895229
• 摩尔折射率: 95.8846 cm^3
• 极化性: 37.549564 Å^3
• 极化表面积: 74.16 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: 2.4
• LOG S: -3.72
• 极化表面积: 74.16 Å^2
• 可自由旋转的化学键: 5