methyl 3-(furan-2-amido)-6-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ylmethyl)thieno[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 343977
• 分子式: C24H21N3O5S
• 平均质量: 463.50564
• 单一同位素质量: 463.12019179
• SMILES: c1(c(c2c(s1)nc(CN1Cc3c(OCC1)cccc3)cc2)NC(=O)c1occc1)C(=O)OC
• Canonical SMILES: COC(=O)c1sc2c(c1NC(=O)c1ccco1)ccc(n2)CN1CCOc2c(C1)cccc2
• InChI: InChI=1S/C24H21N3O5S/c1-30-24(29)21-20(26-22(28)19-7-4-11-31-19)17-9-8-16(25-23(17)33-21)14-27-10-12-32-18-6-3-2-5-15(18)13-27/h2-9,11H,10,12-14H2,1H3,(H,26,28)
• InChIKey: AMBSRCIRQMRKAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(furan-2-amido)-6-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-ylmethyl)thieno[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 6-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-3-(furan-2-amido)thieno[2,3-b]pyridine-2-carboxylate
• 别名: methyl 6-(2,3-dihydro-1,4-benzoxazepin-4(5H)-ylmethyl)-3-(2-furoylamino)thieno[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 8.4542885
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.7411695
• LogD (pH = 7.4): 4.3035564
• Log P: 4.3552537
• 摩尔折射率: 124.0549 cm^3
• 极化性: 47.328533 Å^3
• 极化表面积: 93.9 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.47
• LOG S: -4.04
• 极化表面积: 93.9 Å^2
• 可自由旋转的化学键: 5