1-(2-hydroxyethyl)-N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 752403
• 分子式: C21H23N3O4
• 平均质量: 381.42502
• 单一同位素质量: 381.16885623
• SMILES: n1c2c(n(c1)CCO)ccc(C(=O)NCC1Cc3c(OC1)c(OC)ccc3)c2
• Canonical SMILES: OCCn1cnc2c1ccc(c2)C(=O)NCC1COc2c(C1)cccc2OC
• InChI: InChI=1S/C21H23N3O4/c1-27-19-4-2-3-15-9-14(12-28-20(15)19)11-22-21(26)16-5-6-18-17(10-16)23-13-24(18)7-8-25/h2-6,10,13-14,25H,7-9,11-12H2,1H3,(H,22,26)
• InChIKey: MMYDTUUMWMVYTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-hydroxyethyl)-N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: 1-(2-hydroxyethyl)-N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-1,3-benzodiazole-5-carboxamide
• 别名: 1-(2-hydroxyethyl)-N-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.589986
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.431233
• LogD (pH = 7.4): 1.4972531
• Log P: 1.4981829
• 摩尔折射率: 105.0678 cm^3
• 极化性: 41.12628 Å^3
• 极化表面积: 85.61 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: 5
• 质子供体: 2
• Log P: 1.83
• LOG S: -3.54
• 极化表面积: 85.61 Å^2
• 可自由旋转的化学键: 6