N-({3,5-dimethoxy-4-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)-2-methoxy-N-(pyridin-4-ylmethyl)benzamide

• ChemBase编号: 431179
• 分子式: C29H35N3O6
• 平均质量: 521.6047
• 单一同位素质量: 521.25258586
• SMILES: C(=O)(c1c(OC)cccc1)N(Cc1cc(c(c(c1)OC)OCCN1CCOCC1)OC)Cc1ccncc1
• Canonical SMILES: COc1cc(cc(c1OCCN1CCOCC1)OC)CN(C(=O)c1ccccc1OC)Cc1ccncc1
• InChI: InChI=1S/C29H35N3O6/c1-34-25-7-5-4-6-24(25)29(33)32(20-22-8-10-30-11-9-22)21-23-18-26(35-2)28(27(19-23)36-3)38-17-14-31-12-15-37-16-13-31/h4-11,18-19H,12-17,20-21H2,1-3H3
• InChIKey: DQVLKTPEEKTYSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({3,5-dimethoxy-4-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)-2-methoxy-N-(pyridin-4-ylmethyl)benzamide
• IUPAC传统名: N-({3,5-dimethoxy-4-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)-2-methoxy-N-(pyridin-4-ylmethyl)benzamide
• 别名: N-{3,5-dimethoxy-4-[2-(4-morpholinyl)ethoxy]benzyl}-2-methoxy-N-(4-pyridinylmethyl)benzamide

理论计算性质

JChem

• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): 1.9594533
• LogD (pH = 7.4): 2.6541948
• Log P: 2.671971
• 摩尔折射率: 144.9445 cm^3
• 极化性: 55.909508 Å^3
• 极化表面积: 82.59 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 2.08
• LOG S: -2.14
• 极化表面积: 82.59 Å^2
• 可自由旋转的化学键: 9