9-methoxy-7-(2-methoxyphenyl)-4-(pyridine-4-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 511801
• 分子式: C23H22N2O4
• 平均质量: 390.43178
• 单一同位素质量: 390.15795719
• SMILES: N1(C(=O)c2ccncc2)Cc2c(c(cc(c2)c2c(OC)cccc2)OC)OCC1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)c1ccncc1)c1ccccc1OC
• InChI: InChI=1S/C23H22N2O4/c1-27-20-6-4-3-5-19(20)17-13-18-15-25(23(26)16-7-9-24-10-8-16)11-12-29-22(18)21(14-17)28-2/h3-10,13-14H,11-12,15H2,1-2H3
• InChIKey: RIASBNQFEDVRGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methoxy-7-(2-methoxyphenyl)-4-(pyridine-4-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 9-methoxy-7-(2-methoxyphenyl)-4-(pyridine-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-isonicotinoyl-9-methoxy-7-(2-methoxyphenyl)-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): 2.7779422
• LogD (pH = 7.4): 2.7806904
• Log P: 2.7807255
• 摩尔折射率: 109.9423 cm^3
• 极化性: 43.306644 Å^3
• 极化表面积: 60.89 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: 5
• 质子供体: 0
• Log P: 3.05
• LOG S: -3.98
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 2