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

• ChemBase编号: 498039
• 分子式: C24H26N2O2
• 平均质量: 374.47544
• 单一同位素质量: 374.19942808
• SMILES: c12c(c(cc(c2)c2cc3c(nc2)cccc3)OC)OCCN(C1)C(C1CC1)C
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(C1CC1)C)c1cnc2c(c1)cccc2
• InChI: InChI=1S/C24H26N2O2/c1-16(17-7-8-17)26-9-10-28-24-21(15-26)12-19(13-23(24)27-2)20-11-18-5-3-4-6-22(18)25-14-20/h3-6,11-14,16-17H,7-10,15H2,1-2H3
• InChIKey: OSEDHPCRDNBIEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-cyclopropylethyl)-9-methoxy-7-(quinolin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-(1-cyclopropylethyl)-9-methoxy-7-(quinolin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-(1-cyclopropylethyl)-9-methoxy-7-(3-quinolinyl)-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): 1.6403747
• LogD (pH = 7.4): 3.4157984
• Log P: 4.429807
• 摩尔折射率: 110.9764 cm^3
• 极化性: 45.998867 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: 5.17
• LOG S: -4.3
• 极化表面积: 34.59 Å^2
• 可自由旋转的化学键: 3