N-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide

• ChemBase编号: 435853
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: C(=O)(C(N1CCCC1)c1cnccc1)NCc1cc2c(OCCC2)cc1
• Canonical SMILES: O=C(C(c1cccnc1)N1CCCC1)NCc1ccc2c(c1)CCCO2
• InChI: InChI=1S/C21H25N3O2/c25-21(20(24-10-1-2-11-24)18-5-3-9-22-15-18)23-14-16-7-8-19-17(13-16)6-4-12-26-19/h3,5,7-9,13,15,20H,1-2,4,6,10-12,14H2,(H,23,25)
• InChIKey: VBWSBQNLRURNKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide
• IUPAC传统名: N-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide
• 别名: N-(3,4-dihydro-2H-chromen-6-ylmethyl)-2-(3-pyridinyl)-2-(1-pyrrolidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.955181
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.48257902
• LogD (pH = 7.4): 2.0160534
• Log P: 2.2606997
• 摩尔折射率: 101.52 cm^3
• 极化性: 39.307415 Å^3
• 极化表面积: 54.46 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: 1
• Log P: 2.29
• LOG S: -2.42
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5