N-cyclopropyl-4-{[(2S,5R)-5-(morpholin-4-ylmethyl)oxolan-2-yl]methyl}benzamide

• ChemBase编号: 527595
• 分子式: C20H28N2O3
• 平均质量: 344.44792
• 单一同位素质量: 344.20999277
• SMILES: C(=O)(NC1CC1)c1ccc(C[C@H]2O[C@@H](CN3CCOCC3)CC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)C[C@@H]1CC[C@@H](O1)CN1CCOCC1)NC1CC1
• InChI: InChI=1S/C20H28N2O3/c23-20(21-17-5-6-17)16-3-1-15(2-4-16)13-18-7-8-19(25-18)14-22-9-11-24-12-10-22/h1-4,17-19H,5-14H2,(H,21,23)/t18-,19+/m0/s1
• InChIKey: DSVDKQVEEDJSRM-RBUKOAKNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.222368
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.48729008
• LogD (pH = 7.4): 1.8556046
• Log P: 2.0030403
• 摩尔折射率: 97.5414 cm^3
• 极化性: 37.74734 Å^3
• 极化表面积: 50.8 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: 4
• 质子供体: 1
• Log P: 0.72
• LOG S: -2.33
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6