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

• ChemBase编号: 325070
• 分子式: C21H22N2O2
• 平均质量: 334.41158
• 单一同位素质量: 334.16812795
• SMILES: N1(Cc2c(OC(C1)C)cc(cc2)OC)Cc1cc2ncccc2cc1
• Canonical SMILES: COc1ccc2c(c1)OC(C)CN(C2)Cc1ccc2c(c1)nccc2
• InChI: InChI=1S/C21H22N2O2/c1-15-12-23(14-18-7-8-19(24-2)11-21(18)25-15)13-16-5-6-17-4-3-9-22-20(17)10-16/h3-11,15H,12-14H2,1-2H3
• InChIKey: UNOKSTIGPVDRMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methoxy-2-methyl-4-(quinolin-7-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 8-methoxy-2-methyl-4-(quinolin-7-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 8-methoxy-2-methyl-4-(7-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): 1.5622014
• LogD (pH = 7.4): 3.2629812
• Log P: 3.7264779
• 摩尔折射率: 98.5108 cm^3
• 极化性: 39.78325 Å^3
• 极化表面积: 34.59 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: 4
• 质子供体: 0
• Log P: 4.22
• LOG S: -3.17
• 极化表面积: 34.59 Å^2
• 可自由旋转的化学键: 2