N-{[6-(3-chlorophenyl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}-3-methoxy-N-(2-methoxyethyl)benzamide

• ChemBase编号: 371108
• 分子式: C28H25ClN2O5
• 平均质量: 504.9615
• 单一同位素质量: 504.14519959
• SMILES: n1c(c(CN(C(=O)c2cc(OC)ccc2)CCOC)cc2c1cc1c(c2)OCO1)c1cc(Cl)ccc1
• Canonical SMILES: COCCN(C(=O)c1cccc(c1)OC)Cc1cc2cc3OCOc3cc2nc1c1cccc(c1)Cl
• InChI: InChI=1S/C28H25ClN2O5/c1-33-10-9-31(28(32)19-6-4-8-23(13-19)34-2)16-21-11-20-14-25-26(36-17-35-25)15-24(20)30-27(21)18-5-3-7-22(29)12-18/h3-8,11-15H,9-10,16-17H2,1-2H3
• InChIKey: IEWMKNUOKRFQMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[6-(3-chlorophenyl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}-3-methoxy-N-(2-methoxyethyl)benzamide
• IUPAC传统名: N-{[6-(3-chlorophenyl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}-3-methoxy-N-(2-methoxyethyl)benzamide
• 别名: N-{[6-(3-chlorophenyl)[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}-3-methoxy-N-(2-methoxyethyl)benzamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 5.2075477
• LogD (pH = 7.4): 5.209054
• Log P: 5.209073
• 摩尔折射率: 136.3063 cm^3
• 极化性: 55.20912 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: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 5.71
• LOG S: -4.6
• 极化表面积: 70.12 Å^2
• 可自由旋转的化学键: 6