N-cyclopentyl-3-(2-oxopyrrolidin-1-yl)-N-({4-[2-(pyridin-2-yl)ethoxy]phenyl}methyl)benzamide

• ChemBase编号: 360302
• 分子式: C30H33N3O3
• 平均质量: 483.60132
• 单一同位素质量: 483.25219193
• SMILES: C(=O)(N(Cc1ccc(cc1)OCCc1ncccc1)C1CCCC1)c1cc(N2C(=O)CCC2)ccc1
• Canonical SMILES: O=C1CCCN1c1cccc(c1)C(=O)N(C1CCCC1)Cc1ccc(cc1)OCCc1ccccn1
• InChI: InChI=1S/C30H33N3O3/c34-29-12-6-19-32(29)27-11-5-7-24(21-27)30(35)33(26-9-1-2-10-26)22-23-13-15-28(16-14-23)36-20-17-25-8-3-4-18-31-25/h3-5,7-8,11,13-16,18,21,26H,1-2,6,9-10,12,17,19-20,22H2
• InChIKey: GRQUMOAGEAMDGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-3-(2-oxopyrrolidin-1-yl)-N-({4-[2-(pyridin-2-yl)ethoxy]phenyl}methyl)benzamide
• IUPAC传统名: N-cyclopentyl-3-(2-oxopyrrolidin-1-yl)-N-({4-[2-(pyridin-2-yl)ethoxy]phenyl}methyl)benzamide
• 别名: N-cyclopentyl-3-(2-oxo-1-pyrrolidinyl)-N-{4-[2-(2-pyridinyl)ethoxy]benzyl}benzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.1588497
• LogD (pH = 7.4): 4.343797
• Log P: 4.3468065
• 摩尔折射率: 139.9259 cm^3
• 极化性: 53.882122 Å^3
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 5.0
• LOG S: -6.45
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 9