1-amino-N-{2-[4-(furan-2-ylmethyl)morpholin-2-yl]ethyl}cyclopentane-1-carboxamide

• ChemBase编号: 692070
• 分子式: C17H27N3O3
• 平均质量: 321.41458
• 单一同位素质量: 321.20524174
• SMILES: N1(Cc2occc2)CC(OCC1)CCNC(=O)C1(N)CCCC1
• Canonical SMILES: O=C(C1(N)CCCC1)NCCC1OCCN(C1)Cc1ccco1
• InChI: InChI=1S/C17H27N3O3/c18-17(6-1-2-7-17)16(21)19-8-5-15-13-20(9-11-23-15)12-14-4-3-10-22-14/h3-4,10,15H,1-2,5-9,11-13,18H2,(H,19,21)
• InChIKey: AXRGDNUSUNRBFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-amino-N-{2-[4-(furan-2-ylmethyl)morpholin-2-yl]ethyl}cyclopentane-1-carboxamide
• IUPAC传统名: 1-amino-N-{2-[4-(furan-2-ylmethyl)morpholin-2-yl]ethyl}cyclopentane-1-carboxamide
• 别名: 1-amino-N-{2-[4-(2-furylmethyl)morpholin-2-yl]ethyl}cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.161965
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.3667617
• LogD (pH = 7.4): -0.8632886
• Log P: 0.55669755
• 摩尔折射率: 87.808 cm^3
• 极化性: 34.63745 Å^3
• 极化表面积: 80.73 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: 2
• Log P: -0.28
• LOG S: -2.62
• 极化表面积: 80.73 Å^2
• 可自由旋转的化学键: 6