N-[(3-{[(2S,5R)-5-(morpholin-4-ylmethyl)oxolan-2-yl]methyl}phenyl)methyl]propanamide

• ChemBase编号: 792647
• 分子式: C20H30N2O3
• 平均质量: 346.4638
• 单一同位素质量: 346.22564283
• SMILES: O1[C@@H](CN2CCOCC2)CC[C@H]1Cc1cc(CNC(=O)CC)ccc1
• Canonical SMILES: CCC(=O)NCc1cccc(c1)C[C@@H]1CC[C@@H](O1)CN1CCOCC1
• InChI: InChI=1S/C20H30N2O3/c1-2-20(23)21-14-17-5-3-4-16(12-17)13-18-6-7-19(25-18)15-22-8-10-24-11-9-22/h3-5,12,18-19H,2,6-11,13-15H2,1H3,(H,21,23)/t18-,19+/m0/s1
• InChIKey: RCOKNUQOTJNILG-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-{[(2S,5R)-5-(morpholin-4-ylmethyl)oxolan-2-yl]methyl}phenyl)methyl]propanamide
• IUPAC传统名: N-[(3-{[(2S,5R)-5-(morpholin-4-ylmethyl)oxolan-2-yl]methyl}phenyl)methyl]propanamide
• 别名: N-(3-{[(2S*,5R*)-5-(morpholin-4-ylmethyl)tetrahydrofuran-2-yl]methyl}benzyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.775356
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5774354
• LogD (pH = 7.4): 1.9562818
• Log P: 2.1083102
• 摩尔折射率: 98.8992 cm^3
• 极化性: 38.688454 Å^3
• 极化表面积: 50.8 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: 4
• 质子供体: 1
• Log P: 2.0
• LOG S: -3.44
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 7