1-[1-(3,4-dihydro-2H-1-benzopyran-6-carbonyl)-1,2,3,6-tetrahydropyridin-4-yl]-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase编号: 832351
• 分子式: C22H21N3O3
• 平均质量: 375.42044
• 单一同位素质量: 375.15829155
• SMILES: c1(=O)n(C2=CCN(C(=O)c3cc4c(OCCC4)cc3)CC2)c2c([nH]1)cccc2
• Canonical SMILES: O=C(c1ccc2c(c1)CCCO2)N1CCC(=CC1)n1c(=O)[nH]c2c1cccc2
• InChI: InChI=1S/C22H21N3O3/c26-21(16-7-8-20-15(14-16)4-3-13-28-20)24-11-9-17(10-12-24)25-19-6-2-1-5-18(19)23-22(25)27/h1-2,5-9,14H,3-4,10-13H2,(H,23,27)
• InChIKey: MSDCHCFCIQJHTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(3,4-dihydro-2H-1-benzopyran-6-carbonyl)-1,2,3,6-tetrahydropyridin-4-yl]-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC传统名: 1-[1-(3,4-dihydro-2H-1-benzopyran-6-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]-3H-1,3-benzodiazol-2-one
• 别名: 1-[1-(3,4-dihydro-2H-chromen-6-ylcarbonyl)-1,2,3,6-tetrahydropyridin-4-yl]-1,3-dihydro-2H-benzimidazol-2-one

理论计算性质

JChem

• Acid pKa: 12.716315
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5215142
• LogD (pH = 7.4): 2.5215125
• Log P: 2.5215144
• 摩尔折射率: 109.2603 cm^3
• 极化性: 39.82127 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.31
• LOG S: -3.91
• 极化表面积: 67.33 Å^2
• 可自由旋转的化学键: 2