N-{[7-chloro-2-(4-methoxyphenyl)quinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)-2H-1,3-benzodioxole-5-carboxamide

• ChemBase编号: 595013
• 分子式: C30H27ClN2O5
• 平均质量: 530.99878
• 单一同位素质量: 530.16084965
• SMILES: n1c(c(CN(C(=O)c2cc3c(OCO3)cc2)CC2OCCC2)cc2c1cc(cc2)Cl)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1nc2cc(Cl)ccc2cc1CN(C(=O)c1ccc2c(c1)OCO2)CC1CCCO1
• InChI: InChI=1S/C30H27ClN2O5/c1-35-24-9-5-19(6-10-24)29-22(13-20-4-8-23(31)15-26(20)32-29)16-33(17-25-3-2-12-36-25)30(34)21-7-11-27-28(14-21)38-18-37-27/h4-11,13-15,25H,2-3,12,16-18H2,1H3
• InChIKey: AKENQWFYGLCXTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-chloro-2-(4-methoxyphenyl)quinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)-2H-1,3-benzodioxole-5-carboxamide
• IUPAC传统名: N-{[7-chloro-2-(4-methoxyphenyl)quinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)-2H-1,3-benzodioxole-5-carboxamide
• 别名: N-{[7-chloro-2-(4-methoxyphenyl)-3-quinolinyl]methyl}-N-(tetrahydro-2-furanylmethyl)-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): 5.673796
• LogD (pH = 7.4): 5.674627
• Log P: 5.674638
• 摩尔折射率: 143.5175 cm^3
• 极化性: 58.165348 Å^3
• 极化表面积: 70.12 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 5.79
• LOG S: -5.56
• 极化表面积: 70.12 Å^2
• 可自由旋转的化学键: 6