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

• ChemBase编号: 374458
• 分子式: C23H19N3O3S
• 平均质量: 417.48026
• 单一同位素质量: 417.11471248
• SMILES: N1(C(=O)c2scnc2)Cc2c(c(cc(c2)c2cc3c(nc2)cccc3)OC)OCC1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)c1cncs1)c1cnc2c(c1)cccc2
• InChI: InChI=1S/C23H19N3O3S/c1-28-20-10-16(17-8-15-4-2-3-5-19(15)25-11-17)9-18-13-26(6-7-29-22(18)20)23(27)21-12-24-14-30-21/h2-5,8-12,14H,6-7,13H2,1H3
• InChIKey: SVTFUDUDXJBUKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methoxy-7-(quinolin-3-yl)-4-(1,3-thiazole-5-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 9-methoxy-7-(quinolin-3-yl)-4-(1,3-thiazole-5-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 9-methoxy-7-(3-quinolinyl)-4-(1,3-thiazol-5-ylcarbonyl)-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): 3.0906575
• LogD (pH = 7.4): 3.1047728
• Log P: 3.1049562
• 摩尔折射率: 114.5498 cm^3
• 极化性: 46.09395 Å^3
• 极化表面积: 64.55 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: 5
• 质子供体: 0
• Log P: 3.45
• LOG S: -4.28
• 极化表面积: 64.55 Å^2
• 可自由旋转的化学键: 2