N-[(3-hydroxypyrrolidin-3-yl)methyl]-2-phenoxybenzamide

• ChemBase编号: 576159
• 分子式: C18H20N2O3
• 平均质量: 312.363
• 单一同位素质量: 312.14739251
• SMILES: c1(C(=O)NCC2(CCNC2)O)c(Oc2ccccc2)cccc1
• Canonical SMILES: O=C(c1ccccc1Oc1ccccc1)NCC1(O)CNCC1
• InChI: InChI=1S/C18H20N2O3/c21-17(20-13-18(22)10-11-19-12-18)15-8-4-5-9-16(15)23-14-6-2-1-3-7-14/h1-9,19,22H,10-13H2,(H,20,21)
• InChIKey: KSJPVBBCFIRUPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-hydroxypyrrolidin-3-yl)methyl]-2-phenoxybenzamide
• IUPAC传统名: N-[(3-hydroxypyrrolidin-3-yl)methyl]-2-phenoxybenzamide
• 别名: N-[(3-hydroxy-3-pyrrolidinyl)methyl]-2-phenoxybenzamide

理论计算性质

JChem

• Acid pKa: 13.664588
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -1.8680166
• LogD (pH = 7.4): -1.4610591
• Log P: 1.3653145
• 摩尔折射率: 87.7468 cm^3
• 极化性: 34.112682 Å^3
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.66
• LOG S: -2.9
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 5