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

• ChemBase编号: 577560
• 分子式: C26H29N3O4S
• 平均质量: 479.59116
• 单一同位素质量: 479.18787742
• SMILES: c1(c(c2c(s1)nc(CN1Cc3c(OCC1)cccc3)cc2)NC(=O)CC1CCCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1sc2c(c1NC(=O)CC1CCCC1)ccc(n2)CN1CCOc2c(C1)cccc2
• InChI: InChI=1S/C26H29N3O4S/c1-32-26(31)24-23(28-22(30)14-17-6-2-3-7-17)20-11-10-19(27-25(20)34-24)16-29-12-13-33-21-9-5-4-8-18(21)15-29/h4-5,8-11,17H,2-3,6-7,12-16H2,1H3,(H,28,30)
• InChIKey: QHANNNOACNNSDG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.262118
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.6791925
• LogD (pH = 7.4): 5.281348
• Log P: 5.2983675
• 摩尔折射率: 132.1698 cm^3
• 极化性: 51.17812 Å^3
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.89
• LOG S: -5.16
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 6