4-(3,5-dichloro-4-methylbenzoyl)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane

• ChemBase编号: 665091
• 分子式: C18H24Cl2N2O2
• 平均质量: 371.30136
• 单一同位素质量: 370.12148338
• SMILES: N1(C(=O)c2cc(c(c(c2)Cl)C)Cl)CC(OCCC1)CN1CCCC1
• Canonical SMILES: O=C(c1cc(Cl)c(c(c1)Cl)C)N1CCCOC(C1)CN1CCCC1
• InChI: InChI=1S/C18H24Cl2N2O2/c1-13-16(19)9-14(10-17(13)20)18(23)22-7-4-8-24-15(12-22)11-21-5-2-3-6-21/h9-10,15H,2-8,11-12H2,1H3
• InChIKey: BWMNZZOHNMATPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3,5-dichloro-4-methylbenzoyl)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane
• IUPAC传统名: 4-(3,5-dichloro-4-methylbenzoyl)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane
• 别名: 4-(3,5-dichloro-4-methylbenzoyl)-2-(1-pyrrolidinylmethyl)-1,4-oxazepane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.33565453
• LogD (pH = 7.4): 2.0573883
• Log P: 3.3184173
• 摩尔折射率: 98.7508 cm^3
• 极化性: 37.876038 Å^3
• 极化表面积: 32.78 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: 3.08
• LOG S: -4.54
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3