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

• ChemBase编号: 336059
• 分子式: C28H32ClN3O5
• 平均质量: 526.02378
• 单一同位素质量: 525.20304882
• SMILES: N(C(=O)c1cc(Cl)ccc1)(Cc1cc(c(c(c1)OC)OCCN1CCOCC1)OC)Cc1ccncc1
• Canonical SMILES: COc1cc(cc(c1OCCN1CCOCC1)OC)CN(C(=O)c1cccc(c1)Cl)Cc1ccncc1
• InChI: InChI=1S/C28H32ClN3O5/c1-34-25-16-22(17-26(35-2)27(25)37-15-12-31-10-13-36-14-11-31)20-32(19-21-6-8-30-9-7-21)28(33)23-4-3-5-24(29)18-23/h3-9,16-18H,10-15,19-20H2,1-2H3
• InChIKey: AKAOOWWCSXIOJM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.7211692
• LogD (pH = 7.4): 3.4159107
• Log P: 3.433687
• 摩尔折射率: 143.2861 cm^3
• 极化性: 55.264378 Å^3
• 极化表面积: 73.36 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.65
• LOG S: -2.93
• 极化表面积: 73.36 Å^2
• 可自由旋转的化学键: 9