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

• ChemBase编号: 394740
• 分子式: C29H35N3O6
• 平均质量: 521.6047
• 单一同位素质量: 521.25258586
• SMILES: C(=O)(N(Cc1cc(OCCN2CCOCC2)ccc1)Cc1ncccc1)c1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(cc(c1OC)OC)C(=O)N(Cc1ccccn1)Cc1cccc(c1)OCCN1CCOCC1
• InChI: InChI=1S/C29H35N3O6/c1-34-26-18-23(19-27(35-2)28(26)36-3)29(33)32(21-24-8-4-5-10-30-24)20-22-7-6-9-25(17-22)38-16-13-31-11-14-37-15-12-31/h4-10,17-19H,11-16,20-21H2,1-3H3
• InChIKey: QOOCHUCEJLFAOF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): 1.5514815
• LogD (pH = 7.4): 2.681092
• Log P: 2.753443
• 摩尔折射率: 144.4223 cm^3
• 极化性: 55.90883 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: 1.98
• LOG S: -2.78
• 极化表面积: 82.59 Å^2
• 可自由旋转的化学键: 9