4-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-9-methoxy-7-(3-methoxyphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 712592
• 分子式: C23H21N3O4S
• 平均质量: 435.49554
• 单一同位素质量: 435.12527717
• SMILES: c1(nc2n(c1)ccs2)C(=O)N1Cc2c(c(cc(c2)c2cc(OC)ccc2)OC)OCC1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)c1cn2c(n1)scc2)c1cccc(c1)OC
• InChI: InChI=1S/C23H21N3O4S/c1-28-18-5-3-4-15(11-18)16-10-17-13-25(6-8-30-21(17)20(12-16)29-2)22(27)19-14-26-7-9-31-23(26)24-19/h3-5,7,9-12,14H,6,8,13H2,1-2H3
• InChIKey: LAXHBFUGPLJCLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-9-methoxy-7-(3-methoxyphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-9-methoxy-7-(3-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-(imidazo[2,1-b][1,3]thiazol-6-ylcarbonyl)-9-methoxy-7-(3-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): 3.2042217
• LogD (pH = 7.4): 3.2042527
• Log P: 3.2042532
• 摩尔折射率: 129.1816 cm^3
• 极化性: 45.85835 Å^3
• 极化表面积: 65.3 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: 6
• 质子供体: 0
• Log P: 3.85
• LOG S: -4.48
• 极化表面积: 65.3 Å^2
• 可自由旋转的化学键: 2