N-{[2-(morpholin-4-yl)pyridin-3-yl]methyl}-2,3-dihydro-1-benzofuran-2-carboxamide

• ChemBase编号: 591261
• 分子式: C19H21N3O3
• 平均质量: 339.38834
• 单一同位素质量: 339.15829155
• SMILES: c1(N2CCOCC2)c(CNC(=O)C2Oc3c(C2)cccc3)cccn1
• Canonical SMILES: O=C(C1Cc2c(O1)cccc2)NCc1cccnc1N1CCOCC1
• InChI: InChI=1S/C19H21N3O3/c23-19(17-12-14-4-1-2-6-16(14)25-17)21-13-15-5-3-7-20-18(15)22-8-10-24-11-9-22/h1-7,17H,8-13H2,(H,21,23)
• InChIKey: LPQWDOHEIDEJNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(morpholin-4-yl)pyridin-3-yl]methyl}-2,3-dihydro-1-benzofuran-2-carboxamide
• IUPAC传统名: N-{[2-(morpholin-4-yl)pyridin-3-yl]methyl}-2,3-dihydro-1-benzofuran-2-carboxamide
• 别名: N-{[2-(4-morpholinyl)-3-pyridinyl]methyl}-2,3-dihydro-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.63798
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2872795
• LogD (pH = 7.4): 1.9309514
• Log P: 1.9529377
• 摩尔折射率: 94.6519 cm^3
• 极化性: 36.017296 Å^3
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.46
• LOG S: -2.93
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 4