N-cyclopropyl-N-({4-methoxy-3-[2-(pyridin-2-yl)ethoxy]phenyl}methyl)oxolane-2-carboxamide

• ChemBase编号: 364745
• 分子式: C23H28N2O4
• 平均质量: 396.47942
• 单一同位素质量: 396.20490739
• SMILES: N(C(=O)C1OCCC1)(C1CC1)Cc1cc(c(cc1)OC)OCCc1ncccc1
• Canonical SMILES: COc1ccc(cc1OCCc1ccccn1)CN(C(=O)C1CCCO1)C1CC1
• InChI: InChI=1S/C23H28N2O4/c1-27-20-10-7-17(15-22(20)29-14-11-18-5-2-3-12-24-18)16-25(19-8-9-19)23(26)21-6-4-13-28-21/h2-3,5,7,10,12,15,19,21H,4,6,8-9,11,13-14,16H2,1H3
• InChIKey: NKGSQPWQMJTSOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-({4-methoxy-3-[2-(pyridin-2-yl)ethoxy]phenyl}methyl)oxolane-2-carboxamide
• IUPAC传统名: N-cyclopropyl-N-({4-methoxy-3-[2-(pyridin-2-yl)ethoxy]phenyl}methyl)oxolane-2-carboxamide
• 别名: N-cyclopropyl-N-{4-methoxy-3-[2-(2-pyridinyl)ethoxy]benzyl}tetrahydro-2-furancarboxamide

理论计算性质

Provided by Chembridge

• LOG S: -2.24
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 5
• 质子供体: 0
• Log P: 2.29

JChem

• 摩尔折射率: 109.3821 cm^3
• 极化性: 42.842693 Å^3
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• Acid pKa: 19.877384
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.3727288
• LogD (pH = 7.4): 2.557667
• Log P: 2.5606763