N-cyclopropyl-1-[2-methyl-5-(propan-2-yl)furan-3-carbonyl]piperazine-2-carboxamide

• ChemBase编号: 839273
• 分子式: C17H25N3O3
• 平均质量: 319.3987
• 单一同位素质量: 319.18959168
• SMILES: c1(C(=O)N2C(C(=O)NC3CC3)CNCC2)cc(oc1C)C(C)C
• Canonical SMILES: O=C(C1CNCCN1C(=O)c1cc(oc1C)C(C)C)NC1CC1
• InChI: InChI=1S/C17H25N3O3/c1-10(2)15-8-13(11(3)23-15)17(22)20-7-6-18-9-14(20)16(21)19-12-4-5-12/h8,10,12,14,18H,4-7,9H2,1-3H3,(H,19,21)
• InChIKey: CLOCWKLFYIOLAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-[2-methyl-5-(propan-2-yl)furan-3-carbonyl]piperazine-2-carboxamide
• IUPAC传统名: N-cyclopropyl-1-(5-isopropyl-2-methylfuran-3-carbonyl)piperazine-2-carboxamide
• 别名: N-cyclopropyl-1-(5-isopropyl-2-methyl-3-furoyl)-2-piperazinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.91625
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.83744574
• LogD (pH = 7.4): 0.56805754
• Log P: 0.7344109
• 摩尔折射率: 87.2536 cm^3
• 极化性: 33.28741 Å^3
• 极化表面积: 74.58 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.77
• LOG S: -2.19
• 极化表面积: 74.58 Å^2
• 可自由旋转的化学键: 4