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

• ChemBase编号: 769554
• 分子式: C19H19N3O3
• 平均质量: 337.37246
• 单一同位素质量: 337.14264148
• SMILES: n1c([nH]c2c1cc(C(=O)NCC1Cc3c(OC1)cccc3)cc2)CO
• Canonical SMILES: OCc1[nH]c2c(n1)cc(cc2)C(=O)NCC1COc2c(C1)cccc2
• InChI: InChI=1S/C19H19N3O3/c23-10-18-21-15-6-5-14(8-16(15)22-18)19(24)20-9-12-7-13-3-1-2-4-17(13)25-11-12/h1-6,8,12,23H,7,9-11H2,(H,20,24)(H,21,22)
• InChIKey: LZSMXSHYRRXNEX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.705005
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.4161376
• LogD (pH = 7.4): 1.4277552
• Log P: 1.4280968
• 摩尔折射率: 93.5585 cm^3
• 极化性: 36.841423 Å^3
• 极化表面积: 87.24 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.66
• LOG S: -3.08
• 极化表面积: 87.24 Å^2
• 可自由旋转的化学键: 4