N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-2-methyl-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 412314
• 分子式: C19H19N3O2
• 平均质量: 321.37306
• 单一同位素质量: 321.14772686
• SMILES: n1c([nH]c2c1cc(C(=O)NCC1Cc3c(OC1)cccc3)cc2)C
• Canonical SMILES: O=C(c1ccc2c(c1)nc([nH]2)C)NCC1COc2c(C1)cccc2
• InChI: InChI=1S/C19H19N3O2/c1-12-21-16-7-6-15(9-17(16)22-12)19(23)20-10-13-8-14-4-2-3-5-18(14)24-11-13/h2-7,9,13H,8,10-11H2,1H3,(H,20,23)(H,21,22)
• InChIKey: AEESHBWCIQQZGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-2-methyl-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-2-methyl-1H-1,3-benzodiazole-5-carboxamide
• 别名: N-(3,4-dihydro-2H-chromen-3-ylmethyl)-2-methyl-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.213932
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9554075
• LogD (pH = 7.4): 2.239986
• Log P: 2.2453449
• 摩尔折射率: 91.8563 cm^3
• 极化性: 36.152065 Å^3
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.56
• LOG S: -3.73
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 3