N-{[4-(oxolan-2-ylmethoxy)phenyl]methyl}-N-(pyridin-3-ylmethyl)-2H-1,3-benzodioxole-5-carboxamide

• ChemBase编号: 771445
• 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)(Cc1cnccc1)Cc1ccc(OCC2OCCC2)cc1
• Canonical SMILES: O=C(c1ccc2c(c1)OCO2)N(Cc1cccnc1)Cc1ccc(cc1)OCC1CCCO1
• InChI: InChI=1S/C26H26N2O5/c29-26(21-7-10-24-25(13-21)33-18-32-24)28(16-20-3-1-11-27-14-20)15-19-5-8-22(9-6-19)31-17-23-4-2-12-30-23/h1,3,5-11,13-14,23H,2,4,12,15-18H2
• InChIKey: ZJVBHOQYJYOVRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(oxolan-2-ylmethoxy)phenyl]methyl}-N-(pyridin-3-ylmethyl)-2H-1,3-benzodioxole-5-carboxamide
• IUPAC传统名: N-{[4-(oxolan-2-ylmethoxy)phenyl]methyl}-N-(pyridin-3-ylmethyl)-2H-1,3-benzodioxole-5-carboxamide
• 别名: N-(3-pyridinylmethyl)-N-[4-(tetrahydro-2-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): 3.3144119
• LogD (pH = 7.4): 3.385654
• Log P: 3.3866632
• 摩尔折射率: 122.4829 cm^3
• 极化性: 47.44443 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: 2.52
• LOG S: -3.74
• 极化表面积: 70.12 Å^2
• 可自由旋转的化学键: 8