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

• ChemBase编号: 336939
• 分子式: C16H23ClN2O
• 平均质量: 294.81962
• 单一同位素质量: 294.14989105
• SMILES: N1(Cc2c(OC(C1)C)ccc(c2)Cl)C1CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)N1CC(C)Oc2c(C1)cc(Cl)cc2
• InChI: InChI=1S/C16H23ClN2O/c1-12-10-19(15-5-7-18(2)8-6-15)11-13-9-14(17)3-4-16(13)20-12/h3-4,9,12,15H,5-8,10-11H2,1-2H3
• InChIKey: LGMIHWZHLJSBDB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.4270511
• LogD (pH = 7.4): 0.890318
• Log P: 2.632872
• 摩尔折射率: 83.7696 cm^3
• 极化性: 32.86674 Å^3
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.13
• LOG S: -1.86
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 1