N-({3-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)-N-(pyridin-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-2-carboxamide

• ChemBase编号: 371139
• 分子式: C28H31N3O5
• 平均质量: 489.56284
• 单一同位素质量: 489.22637111
• SMILES: C1(C(=O)N(Cc2cc(OCCN3CCOCC3)ccc2)Cc2ncccc2)Oc2c(OC1)cccc2
• Canonical SMILES: O=C(C1COc2c(O1)cccc2)N(Cc1ccccn1)Cc1cccc(c1)OCCN1CCOCC1
• InChI: InChI=1S/C28H31N3O5/c32-28(27-21-35-25-9-1-2-10-26(25)36-27)31(20-23-7-3-4-11-29-23)19-22-6-5-8-24(18-22)34-17-14-30-12-15-33-16-13-30/h1-11,18,27H,12-17,19-21H2
• InChIKey: OJVYWKPTCOJTAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({3-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)-N-(pyridin-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-2-carboxamide
• IUPAC传统名: N-({3-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)-N-(pyridin-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-2-carboxamide
• 别名: N-{3-[2-(4-morpholinyl)ethoxy]benzyl}-N-(2-pyridinylmethyl)-2,3-dihydro-1,4-benzodioxine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.606252
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.5699642
• LogD (pH = 7.4): 2.6995907
• Log P: 2.771946
• 摩尔折射率: 134.5638 cm^3
• 极化性: 52.872543 Å^3
• 极化表面积: 73.36 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.08
• LOG S: -2.62
• 极化表面积: 73.36 Å^2
• 可自由旋转的化学键: 9