N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide

• ChemBase编号: 373167
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: C(=O)(C(N1CCCC1)c1cnccc1)NCc1cc2c(OCCCO2)cc1
• Canonical SMILES: O=C(C(c1cccnc1)N1CCCC1)NCc1ccc2c(c1)OCCCO2
• InChI: InChI=1S/C21H25N3O3/c25-21(20(24-9-1-2-10-24)17-5-3-8-22-15-17)23-14-16-6-7-18-19(13-16)27-12-4-11-26-18/h3,5-8,13,15,20H,1-2,4,9-12,14H2,(H,23,25)
• InChIKey: KWJUEEGWHPJWKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide
• IUPAC传统名: N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide
• 别名: N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-(3-pyridinyl)-2-(1-pyrrolidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.752359
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.22711128
• LogD (pH = 7.4): 1.2814095
• Log P: 1.507006
• 摩尔折射率: 102.969 cm^3
• 极化性: 40.061943 Å^3
• 极化表面积: 63.69 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: 5
• 质子供体: 1
• Log P: 1.71
• LOG S: -2.04
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 5