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

• ChemBase编号: 725553
• 分子式: C25H24N2O2S
• 平均质量: 416.53526
• 单一同位素质量: 416.15584902
• SMILES: c12c(c(cc(c3sc(cc3)C)c1)OC)OCCN(C2)Cc1c2ncccc2ccc1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)Cc1cccc2c1nccc2)c1ccc(s1)C
• InChI: InChI=1S/C25H24N2O2S/c1-17-8-9-23(30-17)20-13-21-16-27(11-12-29-25(21)22(14-20)28-2)15-19-6-3-5-18-7-4-10-26-24(18)19/h3-10,13-14H,11-12,15-16H2,1-2H3
• InChIKey: PUNJXRHVRGNNRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methoxy-7-(5-methylthiophen-2-yl)-4-(quinolin-8-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 9-methoxy-7-(5-methylthiophen-2-yl)-4-(quinolin-8-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 9-methoxy-7-(5-methyl-2-thienyl)-4-(8-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): 3.293092
• LogD (pH = 7.4): 4.9677753
• Log P: 5.380137
• 摩尔折射率: 121.1744 cm^3
• 极化性: 49.32224 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: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 5.58
• LOG S: -5.58
• 极化表面积: 34.59 Å^2
• 可自由旋转的化学键: 3