1-(6-methoxy-2,3-dihydro-1H-indene-5-carbonyl)-3-(2-methoxyphenoxy)azetidine

• ChemBase编号: 792749
• 分子式: C21H23NO4
• 平均质量: 353.41162
• 单一同位素质量: 353.16270822
• SMILES: c1(C(=O)N2CC(C2)Oc2c(OC)cccc2)cc2c(cc1OC)CCC2
• Canonical SMILES: COc1cc2CCCc2cc1C(=O)N1CC(C1)Oc1ccccc1OC
• InChI: InChI=1S/C21H23NO4/c1-24-18-8-3-4-9-19(18)26-16-12-22(13-16)21(23)17-10-14-6-5-7-15(14)11-20(17)25-2/h3-4,8-11,16H,5-7,12-13H2,1-2H3
• InChIKey: GDJNGXHHMLRVDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-methoxy-2,3-dihydro-1H-indene-5-carbonyl)-3-(2-methoxyphenoxy)azetidine
• IUPAC传统名: 1-(6-methoxy-2,3-dihydro-1H-indene-5-carbonyl)-3-(2-methoxyphenoxy)azetidine
• 别名: 1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)carbonyl]-3-(2-methoxyphenoxy)azetidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.495873
• LogD (pH = 7.4): 3.495873
• Log P: 3.495873
• 摩尔折射率: 98.9908 cm^3
• 极化性: 37.908974 Å^3
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.94
• LOG S: -4.29
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 5