3-[2-(hydroxymethyl)-1H-1,3-benzodiazol-1-yl]-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)propanamide

• ChemBase编号: 723876
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: n1(c(nc2c1cccc2)CO)CCC(=O)NCC1Cc2c(OCC1)cccc2
• Canonical SMILES: OCc1nc2c(n1CCC(=O)NCC1CCOc3c(C1)cccc3)cccc2
• InChI: InChI=1S/C22H25N3O3/c26-15-21-24-18-6-2-3-7-19(18)25(21)11-9-22(27)23-14-16-10-12-28-20-8-4-1-5-17(20)13-16/h1-8,16,26H,9-15H2,(H,23,27)
• InChIKey: LABDZNAPOUXHJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(hydroxymethyl)-1H-1,3-benzodiazol-1-yl]-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)propanamide
• IUPAC传统名: 3-[2-(hydroxymethyl)-1,3-benzodiazol-1-yl]-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)propanamide
• 别名: 3-[2-(hydroxymethyl)-1H-benzimidazol-1-yl]-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 13.96395
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.062201
• LogD (pH = 7.4): 2.1115282
• Log P: 2.1121979
• 摩尔折射率: 106.6828 cm^3
• 极化性: 42.58504 Å^3
• 极化表面积: 76.38 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: 4
• 质子供体: 2
• Log P: 3.0
• LOG S: -4.53
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 6