N-({4-methoxy-3-[(3-methyloxetan-3-yl)methoxy]phenyl}methyl)-N-(oxolan-2-ylmethyl)pent-4-enamide

• ChemBase编号: 618655
• 分子式: C23H33NO5
• 平均质量: 403.51182
• 单一同位素质量: 403.23587316
• SMILES: N(C(=O)CCC=C)(Cc1cc(OCC2(COC2)C)c(cc1)OC)CC1OCCC1
• Canonical SMILES: C=CCCC(=O)N(Cc1ccc(c(c1)OCC1(C)COC1)OC)CC1CCCO1
• InChI: InChI=1S/C23H33NO5/c1-4-5-8-22(25)24(14-19-7-6-11-28-19)13-18-9-10-20(26-3)21(12-18)29-17-23(2)15-27-16-23/h4,9-10,12,19H,1,5-8,11,13-17H2,2-3H3
• InChIKey: WZTXBRYEQNTRPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({4-methoxy-3-[(3-methyloxetan-3-yl)methoxy]phenyl}methyl)-N-(oxolan-2-ylmethyl)pent-4-enamide
• IUPAC传统名: N-({4-methoxy-3-[(3-methyloxetan-3-yl)methoxy]phenyl}methyl)-N-(oxolan-2-ylmethyl)pent-4-enamide
• 别名: N-{4-methoxy-3-[(3-methyl-3-oxetanyl)methoxy]benzyl}-N-(tetrahydro-2-furanylmethyl)-4-pentenamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.7529337
• LogD (pH = 7.4): 2.752934
• Log P: 2.752934
• 摩尔折射率: 112.1076 cm^3
• 极化性: 43.88526 Å^3
• 极化表面积: 57.23 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.29
• LOG S: -3.42
• 极化表面积: 57.23 Å^2
• 可自由旋转的化学键: 10