N-({3-[(1-methoxypropan-2-yl)oxy]phenyl}methyl)-N-(pyridin-4-ylmethyl)propanamide

• ChemBase编号: 540761
• 分子式: C20H26N2O3
• 平均质量: 342.43204
• 单一同位素质量: 342.1943427
• SMILES: N(C(=O)CC)(Cc1cc(OC(COC)C)ccc1)Cc1ccncc1
• Canonical SMILES: COCC(Oc1cccc(c1)CN(C(=O)CC)Cc1ccncc1)C
• InChI: InChI=1S/C20H26N2O3/c1-4-20(23)22(13-17-8-10-21-11-9-17)14-18-6-5-7-19(12-18)25-16(2)15-24-3/h5-12,16H,4,13-15H2,1-3H3
• InChIKey: HATRHZCKZDBJMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({3-[(1-methoxypropan-2-yl)oxy]phenyl}methyl)-N-(pyridin-4-ylmethyl)propanamide
• IUPAC传统名: N-({3-[(1-methoxypropan-2-yl)oxy]phenyl}methyl)-N-(pyridin-4-ylmethyl)propanamide
• 别名: N-[3-(2-methoxy-1-methylethoxy)benzyl]-N-(4-pyridinylmethyl)propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4512014
• LogD (pH = 7.4): 2.5591822
• Log P: 2.5608017
• 摩尔折射率: 97.88 cm^3
• 极化性: 38.16565 Å^3
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.54
• LOG S: -2.83
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 7