7-(5-chloropyridin-2-yl)-9-methoxy-4-[(4-methoxy-3-methylphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 404897
• 分子式: C24H25ClN2O3
• 平均质量: 424.9199
• 单一同位素质量: 424.15537035
• SMILES: c12c(c(cc(c1)c1ncc(cc1)Cl)OC)OCCN(C2)Cc1cc(c(cc1)OC)C
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)Cc1ccc(c(c1)C)OC)c1ccc(cn1)Cl
• InChI: InChI=1S/C24H25ClN2O3/c1-16-10-17(4-7-22(16)28-2)14-27-8-9-30-24-19(15-27)11-18(12-23(24)29-3)21-6-5-20(25)13-26-21/h4-7,10-13H,8-9,14-15H2,1-3H3
• InChIKey: SGEBHLCQHJLIGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(5-chloropyridin-2-yl)-9-methoxy-4-[(4-methoxy-3-methylphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-(5-chloropyridin-2-yl)-9-methoxy-4-[(4-methoxy-3-methylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-(5-chloro-2-pyridinyl)-9-methoxy-4-(4-methoxy-3-methylbenzyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.1949816
• LogD (pH = 7.4): 4.7026453
• Log P: 4.9274464
• 摩尔折射率: 119.0872 cm^3
• 极化性: 47.48835 Å^3
• 极化表面积: 43.82 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 5.32
• LOG S: -4.96
• 极化表面积: 43.82 Å^2
• 可自由旋转的化学键: 3