7-chloro-4-(cyclopropylmethyl)-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 534013
• 分子式: C14H18ClNO
• 平均质量: 251.75182
• 单一同位素质量: 251.10769188
• SMILES: N1(Cc2c(OC(C1)C)ccc(c2)Cl)CC1CC1
• Canonical SMILES: CC1CN(CC2CC2)Cc2c(O1)ccc(c2)Cl
• InChI: InChI=1S/C14H18ClNO/c1-10-7-16(8-11-2-3-11)9-12-6-13(15)4-5-14(12)17-10/h4-6,10-11H,2-3,7-9H2,1H3
• InChIKey: FQSRCBKHYACOTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-chloro-4-(cyclopropylmethyl)-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-chloro-4-(cyclopropylmethyl)-2-methyl-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-chloro-4-(cyclopropylmethyl)-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.0736498
• LogD (pH = 7.4): 2.812519
• Log P: 3.3866434
• 摩尔折射率: 70.2605 cm^3
• 极化性: 27.655962 Å^3
• 极化表面积: 12.47 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.31
• LOG S: -2.91
• 极化表面积: 12.47 Å^2
• 可自由旋转的化学键: 2