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

• ChemBase编号: 719303
• 分子式: C28H26N2O3S
• 平均质量: 470.58264
• 单一同位素质量: 470.1664137
• SMILES: N(C(=O)c1sccc1)(Cc1cc(c(OC2Cc3c(C2)cccc3)cc1)OC)Cc1ccncc1
• Canonical SMILES: COc1cc(ccc1OC1Cc2c(C1)cccc2)CN(C(=O)c1cccs1)Cc1ccncc1
• InChI: InChI=1S/C28H26N2O3S/c1-32-26-15-21(8-9-25(26)33-24-16-22-5-2-3-6-23(22)17-24)19-30(18-20-10-12-29-13-11-20)28(31)27-7-4-14-34-27/h2-15,24H,16-19H2,1H3
• InChIKey: JMHRXQNYMZRTGD-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)thiophene-2-carboxamide
• IUPAC传统名: N-{[4-(2,3-dihydro-1H-inden-2-yloxy)-3-methoxyphenyl]methyl}-N-(pyridin-4-ylmethyl)thiophene-2-carboxamide
• 别名: N-[4-(2,3-dihydro-1H-inden-2-yloxy)-3-methoxybenzyl]-N-(4-pyridinylmethyl)-2-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.103244
• LogD (pH = 7.4): 5.211221
• Log P: 5.2128406
• 摩尔折射率: 134.1618 cm^3
• 极化性: 51.21996 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: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.86
• LOG S: -6.42
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 7