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

• ChemBase编号: 313314
• 分子式: C22H29N3O4
• 平均质量: 399.48336
• 单一同位素质量: 399.21580642
• SMILES: N(C(=O)COC)(Cc1cc(OCCN2CCOCC2)ccc1)Cc1ncccc1
• Canonical SMILES: COCC(=O)N(Cc1ccccn1)Cc1cccc(c1)OCCN1CCOCC1
• InChI: InChI=1S/C22H29N3O4/c1-27-18-22(26)25(17-20-6-2-3-8-23-20)16-19-5-4-7-21(15-19)29-14-11-24-9-12-28-13-10-24/h2-8,15H,9-14,16-18H2,1H3
• InChIKey: VRWHTZRBXWDIAT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.734198
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.0038213367
• LogD (pH = 7.4): 1.125808
• Log P: 1.1981608
• 摩尔折射率: 110.8156 cm^3
• 极化性: 43.34552 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: 1.21
• LOG S: -0.39
• 极化表面积: 64.13 Å^2
• 可自由旋转的化学键: 9