2-ethyl-7-methoxy-4-(quinolin-5-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 681407
• 分子式: C22H24N2O2
• 平均质量: 348.43816
• 单一同位素质量: 348.18377802
• SMILES: N1(Cc2c(OC(C1)CC)ccc(c2)OC)Cc1c2c(nccc2)ccc1
• Canonical SMILES: CCC1CN(Cc2c(O1)ccc(c2)OC)Cc1cccc2c1cccn2
• InChI: InChI=1S/C22H24N2O2/c1-3-18-15-24(14-17-12-19(25-2)9-10-22(17)26-18)13-16-6-4-8-21-20(16)7-5-11-23-21/h4-12,18H,3,13-15H2,1-2H3
• InChIKey: FKRDKVRWRVUQLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-7-methoxy-4-(quinolin-5-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 2-ethyl-7-methoxy-4-(quinolin-5-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 2-ethyl-7-methoxy-4-(5-quinolinylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5866433
• LogD (pH = 7.4): 3.3614302
• Log P: 4.249
• 摩尔折射率: 103.0348 cm^3
• 极化性: 41.629547 Å^3
• 极化表面积: 34.59 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.75
• LOG S: -3.21
• 极化表面积: 34.59 Å^2
• 可自由旋转的化学键: 2