N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)furan-2-carboxamide

• ChemBase编号: 425761
• 分子式: C16H18N2O3
• 平均质量: 286.32572
• 单一同位素质量: 286.13174245
• SMILES: N(C(=O)c1occc1)(Cc1ncccc1)CC1OCCC1
• Canonical SMILES: O=C(c1ccco1)N(Cc1ccccn1)CC1CCCO1
• InChI: InChI=1S/C16H18N2O3/c19-16(15-7-4-10-21-15)18(12-14-6-3-9-20-14)11-13-5-1-2-8-17-13/h1-2,4-5,7-8,10,14H,3,6,9,11-12H2
• InChIKey: MTVRSLAMONJLLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)furan-2-carboxamide
• IUPAC传统名: N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)furan-2-carboxamide
• 别名: N-(pyridin-2-ylmethyl)-N-(tetrahydrofuran-2-ylmethyl)-2-furamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3206757
• LogD (pH = 7.4): 1.3381191
• Log P: 1.3383465
• 摩尔折射率: 77.5089 cm^3
• 极化性: 29.757946 Å^3
• 极化表面积: 55.57 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: 0
• Log P: 1.2
• LOG S: -1.02
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 5