N-(furan-2-ylmethyl)-4-(morpholin-4-yl)-N-(pyridin-2-ylmethyl)butanamide

• ChemBase编号: 759271
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: N(C(=O)CCCN1CCOCC1)(Cc1occc1)Cc1ncccc1
• Canonical SMILES: O=C(N(Cc1ccco1)Cc1ccccn1)CCCN1CCOCC1
• InChI: InChI=1S/C19H25N3O3/c23-19(7-3-9-21-10-13-24-14-11-21)22(16-18-6-4-12-25-18)15-17-5-1-2-8-20-17/h1-2,4-6,8,12H,3,7,9-11,13-16H2
• InChIKey: LRINPAYHEOHDQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-4-(morpholin-4-yl)-N-(pyridin-2-ylmethyl)butanamide
• IUPAC传统名: N-(furan-2-ylmethyl)-4-(morpholin-4-yl)-N-(pyridin-2-ylmethyl)butanamide
• 别名: N-(2-furylmethyl)-4-(4-morpholinyl)-N-(2-pyridinylmethyl)butanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.72718185
• LogD (pH = 7.4): 0.7775569
• Log P: 0.9887281
• 摩尔折射率: 95.1542 cm^3
• 极化性: 37.002422 Å^3
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.08
• LOG S: -0.8
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 8