5-(morpholin-4-ylmethyl)-N-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)furan-3-carboxamide

• ChemBase编号: 698454
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: c1(C(=O)NCc2cc3c(cc2)CCCC3)cc(oc1)CN1CCOCC1
• Canonical SMILES: O=C(c1coc(c1)CN1CCOCC1)NCc1ccc2c(c1)CCCC2
• InChI: InChI=1S/C21H26N2O3/c24-21(19-12-20(26-15-19)14-23-7-9-25-10-8-23)22-13-16-5-6-17-3-1-2-4-18(17)11-16/h5-6,11-12,15H,1-4,7-10,13-14H2,(H,22,24)
• InChIKey: NEFFLHAKQNVZLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(morpholin-4-ylmethyl)-N-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)furan-3-carboxamide
• IUPAC传统名: 5-(morpholin-4-ylmethyl)-N-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)furan-3-carboxamide
• 别名: 5-(morpholin-4-ylmethyl)-N-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)-3-furamide

理论计算性质

JChem

• Acid pKa: 13.909315
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.676456
• LogD (pH = 7.4): 3.0012267
• Log P: 3.0074325
• 摩尔折射率: 102.136 cm^3
• 极化性: 38.638027 Å^3
• 极化表面积: 54.71 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: 4
• 质子供体: 1
• Log P: 2.95
• LOG S: -4.3
• 极化表面积: 54.71 Å^2
• 可自由旋转的化学键: 5