7-(1,3-benzothiazol-2-yl)-4-(1,3-dimethyl-1H-pyrazole-5-carbonyl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 449456
• 分子式: C23H22N4O3S
• 平均质量: 434.51078
• 单一同位素质量: 434.14126158
• SMILES: c1(n(nc(c1)C)C)C(=O)N1Cc2c(c(cc(c3nc4c(s3)cccc4)c2)OC)OCC1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)c1cc(nn1C)C)c1nc2c(s1)cccc2
• InChI: InChI=1S/C23H22N4O3S/c1-14-10-18(26(2)25-14)23(28)27-8-9-30-21-16(13-27)11-15(12-19(21)29-3)22-24-17-6-4-5-7-20(17)31-22/h4-7,10-12H,8-9,13H2,1-3H3
• InChIKey: YQOQQWHZEUVEFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(1,3-benzothiazol-2-yl)-4-(1,3-dimethyl-1H-pyrazole-5-carbonyl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-(1,3-benzothiazol-2-yl)-4-(2,5-dimethylpyrazole-3-carbonyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-(1,3-benzothiazol-2-yl)-4-[(1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]-9-methoxy-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): 3.1528077
• LogD (pH = 7.4): 3.153068
• Log P: 3.1530714
• 摩尔折射率: 140.0445 cm^3
• 极化性: 46.6467 Å^3
• 极化表面积: 69.48 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: 6
• 质子供体: 0
• Log P: 4.06
• LOG S: -5.83
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 2