N-{[1-(morpholin-4-yl)cyclopentyl]methyl}-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide

• ChemBase编号: 656090
• 分子式: C20H31N3O3
• 平均质量: 361.47844
• 单一同位素质量: 361.23654187
• SMILES: c1(oc(cc1)CN1CCCC1)C(=O)NCC1(N2CCOCC2)CCCC1
• Canonical SMILES: O=C(c1ccc(o1)CN1CCCC1)NCC1(CCCC1)N1CCOCC1
• InChI: InChI=1S/C20H31N3O3/c24-19(18-6-5-17(26-18)15-22-9-3-4-10-22)21-16-20(7-1-2-8-20)23-11-13-25-14-12-23/h5-6H,1-4,7-16H2,(H,21,24)
• InChIKey: SBEJGPYIIDXIOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(morpholin-4-yl)cyclopentyl]methyl}-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide
• IUPAC传统名: N-{[1-(morpholin-4-yl)cyclopentyl]methyl}-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide
• 别名: N-[(1-morpholin-4-ylcyclopentyl)methyl]-5-(pyrrolidin-1-ylmethyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 13.891141
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1322207
• LogD (pH = 7.4): 0.7542608
• Log P: 1.4536189
• 摩尔折射率: 101.7816 cm^3
• 极化性: 39.220562 Å^3
• 极化表面积: 57.95 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: 1
• Log P: 0.78
• LOG S: -2.5
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 6