2-(hydroxymethyl)-N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 627132
• 分子式: C20H21N3O4
• 平均质量: 367.39844
• 单一同位素质量: 367.15320617
• SMILES: n1c([nH]c2c1cc(C(=O)NCC1Cc3c(OC1)cc(cc3)OC)cc2)CO
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)CNC(=O)c1ccc2c(c1)nc([nH]2)CO
• InChI: InChI=1S/C20H21N3O4/c1-26-15-4-2-13-6-12(11-27-18(13)8-15)9-21-20(25)14-3-5-16-17(7-14)23-19(10-24)22-16/h2-5,7-8,12,24H,6,9-11H2,1H3,(H,21,25)(H,22,23)
• InChIKey: OGHUVQKVJGYQFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(hydroxymethyl)-N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: 2-(hydroxymethyl)-N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-1H-1,3-benzodiazole-5-carboxamide
• 别名: 2-(hydroxymethyl)-N-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.705005
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.2584664
• LogD (pH = 7.4): 1.270084
• Log P: 1.2704256
• 摩尔折射率: 100.0217 cm^3
• 极化性: 39.362263 Å^3
• 极化表面积: 96.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.45
• LOG S: -3.12
• 极化表面积: 96.47 Å^2
• 可自由旋转的化学键: 5