7-(1-benzothiophen-3-yl)-4-(1H-imidazole-5-carbonyl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 754335
• 分子式: C22H19N3O3S
• 平均质量: 405.46956
• 单一同位素质量: 405.11471248
• SMILES: c1(c2cc3c(c(c2)OC)OCCN(C(=O)c2[nH]cnc2)C3)csc2c1cccc2
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)c1cnc[nH]1)c1csc2c1cccc2
• InChI: InChI=1S/C22H19N3O3S/c1-27-19-9-14(17-12-29-20-5-3-2-4-16(17)20)8-15-11-25(6-7-28-21(15)19)22(26)18-10-23-13-24-18/h2-5,8-10,12-13H,6-7,11H2,1H3,(H,23,24)
• InChIKey: GSAOUJZGCCLTIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(1-benzothiophen-3-yl)-4-(1H-imidazole-5-carbonyl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-(1-benzothiophen-3-yl)-4-(3H-imidazole-4-carbonyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-(1-benzothien-3-yl)-4-(1H-imidazol-5-ylcarbonyl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• Acid pKa: 9.438076
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6909878
• LogD (pH = 7.4): 2.8276267
• Log P: 2.833625
• 摩尔折射率: 111.8084 cm^3
• 极化性: 44.672997 Å^3
• 极化表面积: 67.45 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: 4
• 质子供体: 1
• Log P: 3.98
• LOG S: -5.55
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 3