N-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)-2-(morpholin-4-yl)-2-(pyridin-3-yl)acetamide

• ChemBase编号: 717718
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: C(=O)(C(N1CCOCC1)c1cnccc1)NCc1cc2c(OCCC2)cc1
• Canonical SMILES: O=C(C(c1cccnc1)N1CCOCC1)NCc1ccc2c(c1)CCCO2
• InChI: InChI=1S/C21H25N3O3/c25-21(23-14-16-5-6-19-17(13-16)4-2-10-27-19)20(18-3-1-7-22-15-18)24-8-11-26-12-9-24/h1,3,5-7,13,15,20H,2,4,8-12,14H2,(H,23,25)
• InChIKey: KJTAKRAKDOGYSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)-2-(morpholin-4-yl)-2-(pyridin-3-yl)acetamide
• IUPAC传统名: N-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)-2-(morpholin-4-yl)-2-(pyridin-3-yl)acetamide
• 别名: N-(3,4-dihydro-2H-chromen-6-ylmethyl)-2-(4-morpholinyl)-2-(3-pyridinyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.872738
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5163853
• LogD (pH = 7.4): 1.6346738
• Log P: 1.6364018
• 摩尔折射率: 103.0535 cm^3
• 极化性: 40.000122 Å^3
• 极化表面积: 63.69 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: 5
• 质子供体: 1
• Log P: 1.43
• LOG S: -1.8
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 5