2,6-dimethoxy-N-{2-[2-(thiophen-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethyl}pyridine-3-carboxamide

• ChemBase编号: 775496
• 分子式: C23H25N3O4S
• 平均质量: 439.5273
• 单一同位素质量: 439.1565773
• SMILES: c1(c(nc(cc1)OC)OC)C(=O)NCCN1Cc2c(OC(c3cscc3)C1)cccc2
• Canonical SMILES: COc1ccc(c(n1)OC)C(=O)NCCN1CC(Oc2c(C1)cccc2)c1ccsc1
• InChI: InChI=1S/C23H25N3O4S/c1-28-21-8-7-18(23(25-21)29-2)22(27)24-10-11-26-13-16-5-3-4-6-19(16)30-20(14-26)17-9-12-31-15-17/h3-9,12,15,20H,10-11,13-14H2,1-2H3,(H,24,27)
• InChIKey: JOEZPXNOGFFDNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethoxy-N-{2-[2-(thiophen-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethyl}pyridine-3-carboxamide
• IUPAC传统名: 2,6-dimethoxy-N-{2-[2-(thiophen-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl}pyridine-3-carboxamide
• 别名: 2,6-dimethoxy-N-{2-[2-(3-thienyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]ethyl}nicotinamide

理论计算性质

JChem

• 极化表面积: 72.92 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 13.316104
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.3039966
• LogD (pH = 7.4): 3.5714312
• Log P: 3.682066
• 摩尔折射率: 119.9441 cm^3
• 极化性: 45.843082 Å^3

Provided by Chembridge

• 极化表面积: 72.92 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 1
• Log P: 4.6
• LOG S: -5.54