4-[(3,5-dimethoxyphenyl)methyl]-2-(6-methoxynaphthalen-2-yl)morpholine

• ChemBase编号: 825991
• 分子式: C24H27NO4
• 平均质量: 393.47548
• 单一同位素质量: 393.19400835
• SMILES: N1(CC(c2cc3c(cc(cc3)OC)cc2)OCC1)Cc1cc(cc(c1)OC)OC
• Canonical SMILES: COc1cc(cc(c1)OC)CN1CCOC(C1)c1ccc2c(c1)ccc(c2)OC
• InChI: InChI=1S/C24H27NO4/c1-26-21-7-6-18-12-20(5-4-19(18)13-21)24-16-25(8-9-29-24)15-17-10-22(27-2)14-23(11-17)28-3/h4-7,10-14,24H,8-9,15-16H2,1-3H3
• InChIKey: OYRUDQIHHTZSQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3,5-dimethoxyphenyl)methyl]-2-(6-methoxynaphthalen-2-yl)morpholine
• IUPAC传统名: 4-[(3,5-dimethoxyphenyl)methyl]-2-(6-methoxynaphthalen-2-yl)morpholine
• 别名: 4-(3,5-dimethoxybenzyl)-2-(6-methoxy-2-naphthyl)morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.626007
• LogD (pH = 7.4): 3.8879092
• Log P: 3.9968452
• 摩尔折射率: 113.7978 cm^3
• 极化性: 45.690414 Å^3
• 极化表面积: 40.16 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: 4.03
• LOG S: -4.5
• 极化表面积: 40.16 Å^2
• 可自由旋转的化学键: 6