N-(1-carbamoylcycloheptyl)-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide

• ChemBase编号: 729334
• 分子式: C18H27N3O3
• 平均质量: 333.42528
• 单一同位素质量: 333.20524174
• SMILES: c1(C(=O)NC2(C(=O)N)CCCCCC2)oc(cc1)CN1CCCC1
• Canonical SMILES: O=C(c1ccc(o1)CN1CCCC1)NC1(CCCCCC1)C(=O)N
• InChI: InChI=1S/C18H27N3O3/c19-17(23)18(9-3-1-2-4-10-18)20-16(22)15-8-7-14(24-15)13-21-11-5-6-12-21/h7-8H,1-6,9-13H2,(H2,19,23)(H,20,22)
• InChIKey: NFFZIUVPVQZRRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-carbamoylcycloheptyl)-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide
• IUPAC传统名: N-(1-carbamoylcycloheptyl)-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide
• 别名: N-[1-(aminocarbonyl)cycloheptyl]-5-(pyrrolidin-1-ylmethyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 12.643833
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.85275465
• LogD (pH = 7.4): 0.8973576
• Log P: 1.5180312
• 摩尔折射率: 91.947 cm^3
• 极化性: 35.270576 Å^3
• 极化表面积: 88.57 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: 2
• Log P: 0.88
• LOG S: -2.38
• 极化表面积: 88.57 Å^2
• 可自由旋转的化学键: 5