2-(morpholin-4-yl)-N-[(3R,4R)-4-(pyrrolidin-1-yl)oxolan-3-yl]benzamide

• ChemBase编号: 562847
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: c1(C(=O)N[C@@H]2[C@@H](N3CCCC3)COC2)c(N2CCOCC2)cccc1
• Canonical SMILES: O=C(c1ccccc1N1CCOCC1)N[C@H]1COC[C@@H]1N1CCCC1
• InChI: InChI=1S/C19H27N3O3/c23-19(20-16-13-25-14-18(16)21-7-3-4-8-21)15-5-1-2-6-17(15)22-9-11-24-12-10-22/h1-2,5-6,16,18H,3-4,7-14H2,(H,20,23)/t16-,18-/m0/s1
• InChIKey: XOSBJJYDUINXMN-WMZOPIPTSA-N

名称和登记号

名称

• IUPAC标准名: 2-(morpholin-4-yl)-N-[(3R,4R)-4-(pyrrolidin-1-yl)oxolan-3-yl]benzamide
• IUPAC传统名: 2-(morpholin-4-yl)-N-[(3R,4R)-4-(pyrrolidin-1-yl)oxolan-3-yl]benzamide
• 别名: 2-morpholin-4-yl-N-[(3R*,4R*)-4-pyrrolidin-1-yltetrahydrofuran-3-yl]benzamide

理论计算性质

JChem

• Acid pKa: 15.348094
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0735604
• LogD (pH = 7.4): 0.67006737
• Log P: 1.2625812
• 摩尔折射率: 97.5112 cm^3
• 极化性: 37.13373 Å^3
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.82
• LOG S: -3.27
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 4