N-[(3-hydroxypyrrolidin-3-yl)methyl]-2-[2-(3-methoxyphenyl)ethyl]benzamide

• ChemBase编号: 755197
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: C(=O)(c1c(CCc2cc(OC)ccc2)cccc1)NCC1(CCNC1)O
• Canonical SMILES: COc1cccc(c1)CCc1ccccc1C(=O)NCC1(O)CNCC1
• InChI: InChI=1S/C21H26N2O3/c1-26-18-7-4-5-16(13-18)9-10-17-6-2-3-8-19(17)20(24)23-15-21(25)11-12-22-14-21/h2-8,13,22,25H,9-12,14-15H2,1H3,(H,23,24)
• InChIKey: TXHROVGRSICAJR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.978938
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.98961276
• LogD (pH = 7.4): -0.5826615
• Log P: 2.2437189
• 摩尔折射率: 102.3074 cm^3
• 极化性: 39.42493 Å^3
• 极化表面积: 70.59 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: 3
• Log P: 2.25
• LOG S: -3.71
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 7