N-{[3-(oxolan-3-ylmethoxy)phenyl]methyl}-N-(pyridin-2-ylmethyl)-2H-1,3-benzodioxole-5-carboxamide

• ChemBase编号: 321466
• 分子式: C26H26N2O5
• 平均质量: 446.49504
• 单一同位素质量: 446.18417194
• SMILES: N(C(=O)c1cc2c(OCO2)cc1)(Cc1cc(OCC2COCC2)ccc1)Cc1ncccc1
• Canonical SMILES: O=C(c1ccc2c(c1)OCO2)N(Cc1ccccn1)Cc1cccc(c1)OCC1CCOC1
• InChI: InChI=1S/C26H26N2O5/c29-26(21-7-8-24-25(13-21)33-18-32-24)28(15-22-5-1-2-10-27-22)14-19-4-3-6-23(12-19)31-17-20-9-11-30-16-20/h1-8,10,12-13,20H,9,11,14-18H2
• InChIKey: FRMMKCIGTAFNRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(oxolan-3-ylmethoxy)phenyl]methyl}-N-(pyridin-2-ylmethyl)-2H-1,3-benzodioxole-5-carboxamide
• IUPAC传统名: N-{[3-(oxolan-3-ylmethoxy)phenyl]methyl}-N-(pyridin-2-ylmethyl)-2H-1,3-benzodioxole-5-carboxamide
• 别名: N-(2-pyridinylmethyl)-N-[3-(tetrahydro-3-furanylmethoxy)benzyl]-1,3-benzodioxole-5-carboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.0506616
• LogD (pH = 7.4): 3.0680938
• Log P: 3.068321
• 摩尔折射率: 122.2997 cm^3
• 极化性: 47.445396 Å^3
• 极化表面积: 70.12 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.98
• LOG S: -3.86
• 极化表面积: 70.12 Å^2
• 可自由旋转的化学键: 8