2-(4-chlorophenyl)-4-(6-methoxy-2,3-dihydro-1H-indene-5-carbonyl)morpholine

• ChemBase编号: 407390
• 分子式: C21H22ClNO3
• 平均质量: 371.85728
• 单一同位素质量: 371.12882125
• SMILES: c1(C(=O)N2CC(c3ccc(cc3)Cl)OCC2)cc2c(cc1OC)CCC2
• Canonical SMILES: COc1cc2CCCc2cc1C(=O)N1CCOC(C1)c1ccc(cc1)Cl
• InChI: InChI=1S/C21H22ClNO3/c1-25-19-12-16-4-2-3-15(16)11-18(19)21(24)23-9-10-26-20(13-23)14-5-7-17(22)8-6-14/h5-8,11-12,20H,2-4,9-10,13H2,1H3
• InChIKey: HXQZGJLXRWWEJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-chlorophenyl)-4-(6-methoxy-2,3-dihydro-1H-indene-5-carbonyl)morpholine
• IUPAC传统名: 2-(4-chlorophenyl)-4-(6-methoxy-2,3-dihydro-1H-indene-5-carbonyl)morpholine
• 别名: 2-(4-chlorophenyl)-4-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)carbonyl]morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.291037
• LogD (pH = 7.4): 4.291037
• Log P: 4.291037
• 摩尔折射率: 102.4363 cm^3
• 极化性: 39.10876 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.94
• LOG S: -5.28
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 3