N-(2H-1,3-benzodioxol-5-ylmethyl)-N-{[7-chloro-2-(dimethylamino)quinolin-3-yl]methyl}oxolane-2-carboxamide

• ChemBase编号: 426761
• 分子式: C25H26ClN3O4
• 平均质量: 467.94464
• 单一同位素质量: 467.16118401
• SMILES: c1(c(nc2c(c1)ccc(c2)Cl)N(C)C)CN(C(=O)C1OCCC1)Cc1cc2c(OCO2)cc1
• Canonical SMILES: Clc1ccc2c(c1)nc(c(c2)CN(C(=O)C1CCCO1)Cc1ccc2c(c1)OCO2)N(C)C
• InChI: InChI=1S/C25H26ClN3O4/c1-28(2)24-18(11-17-6-7-19(26)12-20(17)27-24)14-29(25(30)22-4-3-9-31-22)13-16-5-8-21-23(10-16)33-15-32-21/h5-8,10-12,22H,3-4,9,13-15H2,1-2H3
• InChIKey: IZPOBOGTWHOUMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-ylmethyl)-N-{[7-chloro-2-(dimethylamino)quinolin-3-yl]methyl}oxolane-2-carboxamide
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-ylmethyl)-N-{[7-chloro-2-(dimethylamino)quinolin-3-yl]methyl}oxolane-2-carboxamide
• 别名: N-(1,3-benzodioxol-5-ylmethyl)-N-{[7-chloro-2-(dimethylamino)-3-quinolinyl]methyl}tetrahydro-2-furancarboxamide

理论计算性质

JChem

• Acid pKa: 19.863657
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.335639
• LogD (pH = 7.4): 4.3962445
• Log P: 4.3970766
• 摩尔折射率: 126.4593 cm^3
• 极化性: 49.74054 Å^3
• 极化表面积: 64.13 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: 5
• 质子供体: 0
• Log P: 4.59
• LOG S: -3.15
• 极化表面积: 64.13 Å^2
• 可自由旋转的化学键: 5