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

• ChemBase编号: 509990
• 分子式: C27H33NO4
• 平均质量: 435.55522
• 单一同位素质量: 435.24095854
• SMILES: N(C(=O)CCC=C)(Cc1cc(c(OC2Cc3c(C2)cccc3)cc1)OC)CC1OCCC1
• Canonical SMILES: C=CCCC(=O)N(Cc1ccc(c(c1)OC)OC1Cc2c(C1)cccc2)CC1CCCO1
• InChI: InChI=1S/C27H33NO4/c1-3-4-11-27(29)28(19-23-10-7-14-31-23)18-20-12-13-25(26(15-20)30-2)32-24-16-21-8-5-6-9-22(21)17-24/h3,5-6,8-9,12-13,15,23-24H,1,4,7,10-11,14,16-19H2,2H3
• InChIKey: MRZSGUALBFNYOL-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-(oxolan-2-ylmethyl)pent-4-enamide
• IUPAC传统名: N-{[4-(2,3-dihydro-1H-inden-2-yloxy)-3-methoxyphenyl]methyl}-N-(oxolan-2-ylmethyl)pent-4-enamide
• 别名: N-[4-(2,3-dihydro-1H-inden-2-yloxy)-3-methoxybenzyl]-N-(tetrahydro-2-furanylmethyl)-4-pentenamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.643258
• LogD (pH = 7.4): 4.6432586
• Log P: 4.6432586
• 摩尔折射率: 126.2734 cm^3
• 极化性: 48.94056 Å^3
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.62
• LOG S: -5.86
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 9