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

• ChemBase编号: 344286
• 分子式: C27H31N3O4
• 平均质量: 461.55274
• 单一同位素质量: 461.23145649
• SMILES: N(C(=O)c1cc(OC)ccc1)(Cc1cc(OCCN2CCOCC2)ccc1)Cc1ncccc1
• Canonical SMILES: COc1cccc(c1)C(=O)N(Cc1ccccn1)Cc1cccc(c1)OCCN1CCOCC1
• InChI: InChI=1S/C27H31N3O4/c1-32-25-9-5-7-23(19-25)27(31)30(21-24-8-2-3-11-28-24)20-22-6-4-10-26(18-22)34-17-14-29-12-15-33-16-13-29/h2-11,18-19H,12-17,20-21H2,1H3
• InChIKey: YGIIUAYGNXRALF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.8668239
• LogD (pH = 7.4): 2.9964345
• Log P: 3.0687854
• 摩尔折射率: 131.4959 cm^3
• 极化性: 50.859512 Å^3
• 极化表面积: 64.13 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: 6
• 质子供体: 0
• Log P: 2.71
• LOG S: -3.48
• 极化表面积: 64.13 Å^2
• 可自由旋转的化学键: 9