7-{[(diphenylmethyl)amino]methyl}-5-[(3-fluorophenyl)methyl]-2H,5H,6H-[1,3]dioxolo[4,5-g]quinolin-6-one

• ChemBase编号: 694956
• 分子式: C31H25FN2O3
• 平均质量: 492.5402032
• 单一同位素质量: 492.18492089
• SMILES: n1(c(=O)c(cc2c1cc1c(c2)OCO1)CNC(c1ccccc1)c1ccccc1)Cc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)Cn1c(=O)c(CNC(c2ccccc2)c2ccccc2)cc2c1cc1OCOc1c2
• InChI: InChI=1S/C31H25FN2O3/c32-26-13-7-8-21(14-26)19-34-27-17-29-28(36-20-37-29)16-24(27)15-25(31(34)35)18-33-30(22-9-3-1-4-10-22)23-11-5-2-6-12-23/h1-17,30,33H,18-20H2
• InChIKey: AOCBBZGIRIWOLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{[(diphenylmethyl)amino]methyl}-5-[(3-fluorophenyl)methyl]-2H,5H,6H-[1,3]dioxolo[4,5-g]quinolin-6-one
• IUPAC传统名: 7-{[(diphenylmethyl)amino]methyl}-5-[(3-fluorophenyl)methyl]-2H-[1,3]dioxolo[4,5-g]quinolin-6-one
• 别名: 7-{[(diphenylmethyl)amino]methyl}-5-(3-fluorobenzyl)[1,3]dioxolo[4,5-g]quinolin-6(5H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6017678
• LogD (pH = 7.4): 5.3200455
• Log P: 5.9008083
• 摩尔折射率: 140.4503 cm^3
• 极化性: 54.088024 Å^3
• 极化表面积: 50.8 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: 4
• 质子供体: 1
• Log P: 4.59
• LOG S: -5.87
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 7