N-{[4-(2,3-dihydro-1H-inden-2-yloxy)-3-methoxyphenyl]methyl}-N-(pyridin-4-ylmethyl)oxolane-2-carboxamide

• ChemBase编号: 367738
• 分子式: C28H30N2O4
• 平均质量: 458.5488
• 单一同位素质量: 458.22055745
• SMILES: N(C(=O)C1OCCC1)(Cc1cc(c(OC2Cc3c(C2)cccc3)cc1)OC)Cc1ccncc1
• Canonical SMILES: COc1cc(ccc1OC1Cc2c(C1)cccc2)CN(C(=O)C1CCCO1)Cc1ccncc1
• InChI: InChI=1S/C28H30N2O4/c1-32-27-15-21(8-9-25(27)34-24-16-22-5-2-3-6-23(22)17-24)19-30(18-20-10-12-29-13-11-20)28(31)26-7-4-14-33-26/h2-3,5-6,8-13,15,24,26H,4,7,14,16-19H2,1H3
• InChIKey: XILXFRMIBHRZHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(2,3-dihydro-1H-inden-2-yloxy)-3-methoxyphenyl]methyl}-N-(pyridin-4-ylmethyl)oxolane-2-carboxamide
• IUPAC传统名: N-{[4-(2,3-dihydro-1H-inden-2-yloxy)-3-methoxyphenyl]methyl}-N-(pyridin-4-ylmethyl)oxolane-2-carboxamide
• 别名: N-[4-(2,3-dihydro-1H-inden-2-yloxy)-3-methoxybenzyl]-N-(4-pyridinylmethyl)tetrahydro-2-furancarboxamide

理论计算性质

JChem

• Acid pKa: 19.86474
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.7798173
• LogD (pH = 7.4): 3.8877976
• Log P: 3.8894172
• 摩尔折射率: 130.3411 cm^3
• 极化性: 50.506245 Å^3
• 极化表面积: 60.89 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: 5
• 质子供体: 0
• Log P: 3.39
• LOG S: -4.49
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 7