1-(2-hydroxyethyl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 382439
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: n1c2c(n(c1)CCO)ccc(C(=O)NCC1Cc3c(OCC1)cccc3)c2
• Canonical SMILES: OCCn1cnc2c1ccc(c2)C(=O)NCC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C21H23N3O3/c25-9-8-24-14-23-18-12-17(5-6-19(18)24)21(26)22-13-15-7-10-27-20-4-2-1-3-16(20)11-15/h1-6,12,14-15,25H,7-11,13H2,(H,22,26)
• InChIKey: QIWPAFNIOYWOEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-hydroxyethyl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: 1-(2-hydroxyethyl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1,3-benzodiazole-5-carboxamide
• 别名: 1-(2-hydroxyethyl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.590994
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9919094
• LogD (pH = 7.4): 2.0579362
• Log P: 2.058866
• 摩尔折射率: 103.3044 cm^3
• 极化性: 40.447407 Å^3
• 极化表面积: 76.38 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: 4
• 质子供体: 2
• Log P: 2.43
• LOG S: -3.94
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 5