N-methyl-N-(oxan-2-ylmethyl)-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide

• ChemBase编号: 445243
• 分子式: C17H26N2O3
• 平均质量: 306.39994
• 单一同位素质量: 306.1943427
• SMILES: c1(C(=O)N(CC2OCCCC2)C)oc(cc1)CN1CCCC1
• Canonical SMILES: CN(C(=O)c1ccc(o1)CN1CCCC1)CC1CCCCO1
• InChI: InChI=1S/C17H26N2O3/c1-18(12-14-6-2-5-11-21-14)17(20)16-8-7-15(22-16)13-19-9-3-4-10-19/h7-8,14H,2-6,9-13H2,1H3
• InChIKey: QVFCZQDJEJPAPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(oxan-2-ylmethyl)-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide
• IUPAC传统名: N-methyl-N-(oxan-2-ylmethyl)-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide
• 别名: N-methyl-5-(pyrrolidin-1-ylmethyl)-N-(tetrahydro-2H-pyran-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): -0.9079234
• LogD (pH = 7.4): 0.8420107
• Log P: 1.4618379
• 摩尔折射率: 86.1376 cm^3
• 极化性: 32.901245 Å^3
• 极化表面积: 45.92 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: 0.95
• LOG S: -2.25
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 5