N-cyclopentyl-N-({4-[2-(pyridin-2-yl)ethoxy]phenyl}methyl)oxolane-2-carboxamide

• ChemBase编号: 511388
• 分子式: C24H30N2O3
• 平均质量: 394.5066
• 单一同位素质量: 394.22564283
• SMILES: C(=O)(N(Cc1ccc(cc1)OCCc1ncccc1)C1CCCC1)C1OCCC1
• Canonical SMILES: O=C(N(C1CCCC1)Cc1ccc(cc1)OCCc1ccccn1)C1CCCO1
• InChI: InChI=1S/C24H30N2O3/c27-24(23-9-5-16-29-23)26(21-7-1-2-8-21)18-19-10-12-22(13-11-19)28-17-14-20-6-3-4-15-25-20/h3-4,6,10-13,15,21,23H,1-2,5,7-9,14,16-18H2
• InChIKey: LNMZVODJKGLNMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-N-({4-[2-(pyridin-2-yl)ethoxy]phenyl}methyl)oxolane-2-carboxamide
• IUPAC传统名: N-cyclopentyl-N-({4-[2-(pyridin-2-yl)ethoxy]phenyl}methyl)oxolane-2-carboxamide
• 别名: N-cyclopentyl-N-{4-[2-(2-pyridinyl)ethoxy]benzyl}tetrahydro-2-furancarboxamide

理论计算性质

JChem

• Acid pKa: 19.877417
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.419528
• LogD (pH = 7.4): 3.6044753
• Log P: 3.607485
• 摩尔折射率: 112.1209 cm^3
• 极化性: 44.001762 Å^3
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.67
• LOG S: -4.19
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 8