(2S)-N-(furan-2-ylmethyl)-N-[2-(morpholin-4-yl)ethyl]-2-phenylbutanamide

• ChemBase编号: 356374
• 分子式: C21H28N2O3
• 平均质量: 356.45862
• 单一同位素质量: 356.20999277
• SMILES: C(=O)(N(Cc1occc1)CCN1CCOCC1)[C@H](c1ccccc1)CC
• Canonical SMILES: CC[C@H](C(=O)N(Cc1ccco1)CCN1CCOCC1)c1ccccc1
• InChI: InChI=1S/C21H28N2O3/c1-2-20(18-7-4-3-5-8-18)21(24)23(17-19-9-6-14-26-19)11-10-22-12-15-25-16-13-22/h3-9,14,20H,2,10-13,15-17H2,1H3/t20-/m0/s1
• InChIKey: RNLQBPUGTJIUFK-FQEVSTJZSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-(furan-2-ylmethyl)-N-[2-(morpholin-4-yl)ethyl]-2-phenylbutanamide
• IUPAC传统名: (2S)-N-(furan-2-ylmethyl)-N-[2-(morpholin-4-yl)ethyl]-2-phenylbutanamide
• 别名: (2S)-N-(2-furylmethyl)-N-(2-morpholin-4-ylethyl)-2-phenylbutanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2925043
• LogD (pH = 7.4): 2.810892
• Log P: 2.8238225
• 摩尔折射率: 102.2538 cm^3
• 极化性: 39.73625 Å^3
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.31
• LOG S: -4.62
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 8