N-(furan-2-ylmethyl)-N-[2-(morpholin-4-yl)ethyl]pyridine-3-carboxamide

• ChemBase编号: 377573
• 分子式: C17H21N3O3
• 平均质量: 315.36694
• 单一同位素质量: 315.15829155
• SMILES: C(=O)(N(Cc1occc1)CCN1CCOCC1)c1cnccc1
• Canonical SMILES: O=C(c1cccnc1)N(Cc1ccco1)CCN1CCOCC1
• InChI: InChI=1S/C17H21N3O3/c21-17(15-3-1-5-18-13-15)20(14-16-4-2-10-23-16)7-6-19-8-11-22-12-9-19/h1-5,10,13H,6-9,11-12,14H2
• InChIKey: WINDPBUOTCFVIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-N-[2-(morpholin-4-yl)ethyl]pyridine-3-carboxamide
• IUPAC传统名: N-(furan-2-ylmethyl)-N-[2-(morpholin-4-yl)ethyl]pyridine-3-carboxamide
• 别名: N-(2-furylmethyl)-N-(2-morpholin-4-ylethyl)nicotinamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.22740506
• LogD (pH = 7.4): 0.62994546
• Log P: 0.63842964
• 摩尔折射率: 86.87 cm^3
• 极化性: 33.11719 Å^3
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.35
• LOG S: -2.66
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 6