(2E)-N-{[4-(2,3-dihydro-1H-inden-2-yloxy)-3-methoxyphenyl]methyl}-N-(oxolan-2-ylmethyl)-3-(thiophen-2-yl)prop-2-enamide

• ChemBase编号: 553444
• 分子式: C29H31NO4S
• 平均质量: 489.62574
• 单一同位素质量: 489.19737948
• SMILES: N(C(=O)/C=C/c1sccc1)(Cc1cc(c(OC2Cc3c(C2)cccc3)cc1)OC)CC1OCCC1
• Canonical SMILES: COc1cc(ccc1OC1Cc2c(C1)cccc2)CN(C(=O)/C=C/c1cccs1)CC1CCCO1
• InChI: InChI=1S/C29H31NO4S/c1-32-28-16-21(10-12-27(28)34-25-17-22-6-2-3-7-23(22)18-25)19-30(20-24-8-4-14-33-24)29(31)13-11-26-9-5-15-35-26/h2-3,5-7,9-13,15-16,24-25H,4,8,14,17-20H2,1H3/b13-11+
• InChIKey: MLRGLWHINLWDRV-ACCUITESSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-N-{[4-(2,3-dihydro-1H-inden-2-yloxy)-3-methoxyphenyl]methyl}-N-(oxolan-2-ylmethyl)-3-(thiophen-2-yl)prop-2-enamide
• IUPAC传统名: (2E)-N-{[4-(2,3-dihydro-1H-inden-2-yloxy)-3-methoxyphenyl]methyl}-N-(oxolan-2-ylmethyl)-3-(thiophen-2-yl)prop-2-enamide
• 别名: (2E)-N-[4-(2,3-dihydro-1H-inden-2-yloxy)-3-methoxybenzyl]-N-(tetrahydro-2-furanylmethyl)-3-(2-thienyl)acrylamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.629886
• LogD (pH = 7.4): 5.6298866
• Log P: 5.6298866
• 摩尔折射率: 139.7065 cm^3
• 极化性: 53.57531 Å^3
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 5.5
• LOG S: -7.21
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 8