N-[2-(morpholin-4-yl)-2-(pyridin-3-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide

• ChemBase编号: 671243
• 分子式: C20H23N3O4
• 平均质量: 369.41432
• 单一同位素质量: 369.16885623
• SMILES: c1(c2c(OCCO2)ccc1)C(=O)NCC(N1CCOCC1)c1cnccc1
• Canonical SMILES: O=C(c1cccc2c1OCCO2)NCC(c1cccnc1)N1CCOCC1
• InChI: InChI=1S/C20H23N3O4/c24-20(16-4-1-5-18-19(16)27-12-11-26-18)22-14-17(15-3-2-6-21-13-15)23-7-9-25-10-8-23/h1-6,13,17H,7-12,14H2,(H,22,24)
• InChIKey: KOHATOGMDIREKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(morpholin-4-yl)-2-(pyridin-3-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
• IUPAC传统名: N-[2-(morpholin-4-yl)-2-(pyridin-3-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
• 别名: N-(2-morpholin-4-yl-2-pyridin-3-ylethyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.779014
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.6815584
• LogD (pH = 7.4): 0.92326355
• Log P: 0.92740655
• 摩尔折射率: 100.21 cm^3
• 极化性: 38.719913 Å^3
• 极化表面积: 72.92 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.71
• LOG S: -1.3
• 极化表面积: 72.92 Å^2
• 可自由旋转的化学键: 5