N-{[4-(cycloheptyloxy)-3-methoxyphenyl]methyl}-N-(pyridin-2-ylmethyl)pent-4-enamide

• ChemBase编号: 561652
• 分子式: C26H34N2O3
• 平均质量: 422.55976
• 单一同位素质量: 422.25694296
• SMILES: N(C(=O)CCC=C)(Cc1cc(c(OC2CCCCCC2)cc1)OC)Cc1ncccc1
• Canonical SMILES: C=CCCC(=O)N(Cc1ccccn1)Cc1ccc(c(c1)OC)OC1CCCCCC1
• InChI: InChI=1S/C26H34N2O3/c1-3-4-14-26(29)28(20-22-11-9-10-17-27-22)19-21-15-16-24(25(18-21)30-2)31-23-12-7-5-6-8-13-23/h3,9-11,15-18,23H,1,4-8,12-14,19-20H2,2H3
• InChIKey: MANOITXIRIYBPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(cycloheptyloxy)-3-methoxyphenyl]methyl}-N-(pyridin-2-ylmethyl)pent-4-enamide
• IUPAC传统名: N-{[4-(cycloheptyloxy)-3-methoxyphenyl]methyl}-N-(pyridin-2-ylmethyl)pent-4-enamide
• 别名: N-[4-(cycloheptyloxy)-3-methoxybenzyl]-N-(2-pyridinylmethyl)-4-pentenamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.926319
• LogD (pH = 7.4): 4.943764
• Log P: 4.943991
• 摩尔折射率: 123.22 cm^3
• 极化性: 48.238335 Å^3
• 极化表面积: 51.66 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: 4.38
• LOG S: -6.07
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 9