N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-3-[2-(hydroxymethyl)-1H-1,3-benzodiazol-1-yl]propanamide

• ChemBase编号: 687090
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: n1(c(nc2c1cccc2)CO)CCC(=O)NCC1Cc2c(OC1)cccc2
• Canonical SMILES: OCc1nc2c(n1CCC(=O)NCC1COc3c(C1)cccc3)cccc2
• InChI: InChI=1S/C21H23N3O3/c25-13-20-23-17-6-2-3-7-18(17)24(20)10-9-21(26)22-12-15-11-16-5-1-4-8-19(16)27-14-15/h1-8,15,25H,9-14H2,(H,22,26)
• InChIKey: PUZVDWXDNAQBAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-3-[2-(hydroxymethyl)-1H-1,3-benzodiazol-1-yl]propanamide
• IUPAC传统名: N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-3-[2-(hydroxymethyl)-1,3-benzodiazol-1-yl]propanamide
• 别名: N-(3,4-dihydro-2H-chromen-3-ylmethyl)-3-[2-(hydroxymethyl)-1H-benzimidazol-1-yl]propanamide

理论计算性质

JChem

• Acid pKa: 13.96282
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6591892
• LogD (pH = 7.4): 1.7085161
• Log P: 1.709186
• 摩尔折射率: 101.983 cm^3
• 极化性: 40.74177 Å^3
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.58
• LOG S: -4.07
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 6