N-[4-({[(3R,4R)-4-(morpholin-4-yl)oxolan-3-yl]carbamoyl}methoxy)phenyl]propanamide

• ChemBase编号: 418668
• 分子式: C19H27N3O5
• 平均质量: 377.43478
• 单一同位素质量: 377.19507098
• SMILES: [C@H]1([C@@H](N2CCOCC2)COC1)NC(=O)COc1ccc(NC(=O)CC)cc1
• Canonical SMILES: CCC(=O)Nc1ccc(cc1)OCC(=O)N[C@H]1COC[C@@H]1N1CCOCC1
• InChI: InChI=1S/C19H27N3O5/c1-2-18(23)20-14-3-5-15(6-4-14)27-13-19(24)21-16-11-26-12-17(16)22-7-9-25-10-8-22/h3-6,16-17H,2,7-13H2,1H3,(H,20,23)(H,21,24)/t16-,17-/m0/s1
• InChIKey: XFJZTQUSIKNRIR-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-({[(3R,4R)-4-(morpholin-4-yl)oxolan-3-yl]carbamoyl}methoxy)phenyl]propanamide
• IUPAC传统名: N-[4-({[(3R,4R)-4-(morpholin-4-yl)oxolan-3-yl]carbamoyl}methoxy)phenyl]propanamide
• 别名: N-[4-(2-{[(3R*,4R*)-4-morpholin-4-yltetrahydrofuran-3-yl]amino}-2-oxoethoxy)phenyl]propanamide

理论计算性质

JChem

• Acid pKa: 12.690979
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.005283563
• LogD (pH = 7.4): 0.3431438
• Log P: 0.3497153
• 摩尔折射率: 100.3231 cm^3
• 极化性: 38.853374 Å^3
• 极化表面积: 89.13 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: 6
• 质子供体: 2
• Log P: 1.23
• LOG S: -3.0
• 极化表面积: 89.13 Å^2
• 可自由旋转的化学键: 7