N-{[1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]methyl}-2,1-benzoxazole-3-carboxamide

• ChemBase编号: 489705
• 分子式: C18H19N3O2S
• 平均质量: 341.42736
• 单一同位素质量: 341.11979786
• SMILES: c1(c2c(no1)cccc2)C(=O)NCC1CN(Cc2cscc2)CC1
• Canonical SMILES: O=C(c1onc2c1cccc2)NCC1CCN(C1)Cc1cscc1
• InChI: InChI=1S/C18H19N3O2S/c22-18(17-15-3-1-2-4-16(15)20-23-17)19-9-13-5-7-21(10-13)11-14-6-8-24-12-14/h1-4,6,8,12-13H,5,7,9-11H2,(H,19,22)
• InChIKey: LNQAFJFFIISBET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]methyl}-2,1-benzoxazole-3-carboxamide
• IUPAC传统名: N-{[1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]methyl}-2,1-benzoxazole-3-carboxamide
• 别名: N-{[1-(3-thienylmethyl)pyrrolidin-3-yl]methyl}-2,1-benzisoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.341139
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.6379823
• LogD (pH = 7.4): 1.0988292
• Log P: 2.2967458
• 摩尔折射率: 94.7185 cm^3
• 极化性: 36.764664 Å^3
• 极化表面积: 58.37 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: 1.7
• LOG S: -3.14
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 5