N-cyclopropyl-N-[(3-hydroxyphenyl)methyl]-2-(pyrrolidin-3-yl)benzamide

• ChemBase编号: 416946
• 分子式: C21H24N2O2
• 平均质量: 336.42746
• 单一同位素质量: 336.18377802
• SMILES: C(=O)(N(C1CC1)Cc1cc(O)ccc1)c1c(C2CNCC2)cccc1
• Canonical SMILES: Oc1cccc(c1)CN(C(=O)c1ccccc1C1CCNC1)C1CC1
• InChI: InChI=1S/C21H24N2O2/c24-18-5-3-4-15(12-18)14-23(17-8-9-17)21(25)20-7-2-1-6-19(20)16-10-11-22-13-16/h1-7,12,16-17,22,24H,8-11,13-14H2
• InChIKey: OQYZTCPWSDOJSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-[(3-hydroxyphenyl)methyl]-2-(pyrrolidin-3-yl)benzamide
• IUPAC传统名: N-cyclopropyl-N-[(3-hydroxyphenyl)methyl]-2-(pyrrolidin-3-yl)benzamide
• 别名: N-cyclopropyl-N-(3-hydroxybenzyl)-2-(3-pyrrolidinyl)benzamide

理论计算性质

JChem

• Acid pKa: 9.381013
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.3325004
• LogD (pH = 7.4): 0.19276029
• Log P: 1.8536888
• 摩尔折射率: 99.4775 cm^3
• 极化性: 38.081394 Å^3
• 极化表面积: 52.57 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: 3
• 质子供体: 2
• Log P: 1.29
• LOG S: -2.17
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5