(1S,2R)-N1-(furan-2-ylmethyl)-N2-(prop-2-en-1-yl)-N1-(prop-2-yn-1-yl)cyclohexane-1,2-dicarboxamide

• ChemBase编号: 379060
• 分子式: C19H24N2O3
• 平均质量: 328.40546
• 单一同位素质量: 328.17869264
• SMILES: C(=O)([C@@H]1[C@H](C(=O)NCC=C)CCCC1)N(Cc1occc1)CC#C
• Canonical SMILES: C=CCNC(=O)[C@@H]1CCCC[C@@H]1C(=O)N(Cc1ccco1)CC#C
• InChI: InChI=1S/C19H24N2O3/c1-3-11-20-18(22)16-9-5-6-10-17(16)19(23)21(12-4-2)14-15-8-7-13-24-15/h2-3,7-8,13,16-17H,1,5-6,9-12,14H2,(H,20,22)/t16-,17+/m1/s1
• InChIKey: NWCSEIFDWJHGES-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (1S,2R)-N1-(furan-2-ylmethyl)-N2-(prop-2-en-1-yl)-N1-(prop-2-yn-1-yl)cyclohexane-1,2-dicarboxamide
• IUPAC传统名: (1S,2R)-N1-(furan-2-ylmethyl)-N2-(prop-2-en-1-yl)-N1-(prop-2-yn-1-yl)cyclohexane-1,2-dicarboxamide
• 别名: (1S*,2R*)-N'-allyl-N-(2-furylmethyl)-N-prop-2-yn-1-ylcyclohexane-1,2-dicarboxamide

理论计算性质

JChem

• Acid pKa: 15.203019
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.9140964
• LogD (pH = 7.4): 1.9140966
• Log P: 1.9140966
• 摩尔折射率: 92.1667 cm^3
• 极化性: 35.170994 Å^3
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.63
• LOG S: -3.84
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 8