3-(1H-1,3-benzodiazol-1-yl)-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)propanamide

• ChemBase编号: 786442
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: n1cn(c2c1cccc2)CCC(=O)N(Cc1ncccc1)CC1OCCC1
• Canonical SMILES: O=C(N(Cc1ccccn1)CC1CCCO1)CCn1cnc2c1cccc2
• InChI: InChI=1S/C21H24N4O2/c26-21(10-12-24-16-23-19-8-1-2-9-20(19)24)25(15-18-7-5-13-27-18)14-17-6-3-4-11-22-17/h1-4,6,8-9,11,16,18H,5,7,10,12-15H2
• InChIKey: LHDUQZUTUDMTCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1H-1,3-benzodiazol-1-yl)-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)propanamide
• IUPAC传统名: 3-(1,3-benzodiazol-1-yl)-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)propanamide
• 别名: 3-(1H-benzimidazol-1-yl)-N-(pyridin-2-ylmethyl)-N-(tetrahydrofuran-2-ylmethyl)propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.523632
• LogD (pH = 7.4): 1.8389084
• Log P: 1.8454472
• 摩尔折射率: 102.453 cm^3
• 极化性: 41.08623 Å^3
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.21
• LOG S: -2.44
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 7