7-chloro-2-methyl-4-(quinolin-6-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 468467
• 分子式: C20H19ClN2O
• 平均质量: 338.83066
• 单一同位素质量: 338.11859092
• SMILES: N1(Cc2c(OC(C1)C)ccc(c2)Cl)Cc1cc2c(nccc2)cc1
• Canonical SMILES: CC1CN(Cc2ccc3c(c2)cccn3)Cc2c(O1)ccc(c2)Cl
• InChI: InChI=1S/C20H19ClN2O/c1-14-11-23(13-17-10-18(21)5-7-20(17)24-14)12-15-4-6-19-16(9-15)3-2-8-22-19/h2-10,14H,11-13H2,1H3
• InChIKey: QRXYMLDFPYAKAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-chloro-2-methyl-4-(quinolin-6-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-chloro-2-methyl-4-(quinolin-6-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-chloro-2-methyl-4-(6-quinolinylmethyl)-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): 2.7316577
• LogD (pH = 7.4): 4.258275
• Log P: 4.488194
• 摩尔折射率: 96.8524 cm^3
• 极化性: 39.098457 Å^3
• 极化表面积: 25.36 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: 3
• 质子供体: 0
• Log P: 4.99
• LOG S: -4.15
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 2