2-(1H-1,3-benzodiazol-2-ylmethoxy)-N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)acetamide

• ChemBase编号: 504149
• 分子式: C20H21N3O3
• 平均质量: 351.39904
• 单一同位素质量: 351.15829155
• SMILES: n1c([nH]c2c1cccc2)COCC(=O)NCC1Cc2c(OC1)cccc2
• Canonical SMILES: O=C(NCC1COc2c(C1)cccc2)COCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C20H21N3O3/c24-20(13-25-12-19-22-16-6-2-3-7-17(16)23-19)21-10-14-9-15-5-1-4-8-18(15)26-11-14/h1-8,14H,9-13H2,(H,21,24)(H,22,23)
• InChIKey: VSBWNYBQKFHAGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-1,3-benzodiazol-2-ylmethoxy)-N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)acetamide
• IUPAC传统名: 2-(1H-1,3-benzodiazol-2-ylmethoxy)-N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)acetamide
• 别名: 2-(1H-benzimidazol-2-ylmethoxy)-N-(3,4-dihydro-2H-chromen-3-ylmethyl)acetamide

理论计算性质

JChem

• 极化性: 38.972862 Å^3
• 极化表面积: 76.24 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 11.186041
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8200605
• LogD (pH = 7.4): 1.8905764
• Log P: 1.8916236
• 摩尔折射率: 97.1381 cm^3

Provided by Chembridge

• 极化表面积: 76.24 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 2
• Log P: 3.01
• LOG S: -4.33