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

• ChemBase编号: 562624
• 分子式: C25H28N2O4
• 平均质量: 420.50082
• 单一同位素质量: 420.20490739
• SMILES: N(C(=O)c1ccc(cc1)OC)(Cc1cc(OC(COC)C)ccc1)Cc1ccncc1
• Canonical SMILES: COCC(Oc1cccc(c1)CN(C(=O)c1ccc(cc1)OC)Cc1ccncc1)C
• InChI: InChI=1S/C25H28N2O4/c1-19(18-29-2)31-24-6-4-5-21(15-24)17-27(16-20-11-13-26-14-12-20)25(28)22-7-9-23(30-3)10-8-22/h4-15,19H,16-18H2,1-3H3
• InChIKey: HXJDVVZCBFDMSL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.4471717
• LogD (pH = 7.4): 3.5551496
• Log P: 3.5567691
• 摩尔折射率: 120.3868 cm^3
• 极化性: 46.375813 Å^3
• 极化表面积: 60.89 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: 5
• 质子供体: 0
• Log P: 2.64
• LOG S: -4.11
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 8