2-{4-[9-methoxy-7-(thiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl]-1H-1,2,3-triazol-1-yl}ethan-1-amine

• ChemBase编号: 570366
• 分子式: C19H21N5O3S
• 平均质量: 399.46674
• 单一同位素质量: 399.13651056
• SMILES: c1(nnn(c1)CCN)C(=O)N1Cc2c(c(cc(c3sccc3)c2)OC)OCC1
• Canonical SMILES: NCCn1nnc(c1)C(=O)N1CCOc2c(C1)cc(cc2OC)c1cccs1
• InChI: InChI=1S/C19H21N5O3S/c1-26-16-10-13(17-3-2-8-28-17)9-14-11-23(6-7-27-18(14)16)19(25)15-12-24(5-4-20)22-21-15/h2-3,8-10,12H,4-7,11,20H2,1H3
• InChIKey: GCRGAECEEOCJBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[9-methoxy-7-(thiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl]-1H-1,2,3-triazol-1-yl}ethan-1-amine
• IUPAC传统名: 2-{4-[9-methoxy-7-(thiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-1,2,3-triazol-1-yl}ethanamine
• 别名: 2-(4-{[9-methoxy-7-(2-thienyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]carbonyl}-1H-1,2,3-triazol-1-yl)ethanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.430928
• LogD (pH = 7.4): -0.6031832
• Log P: 1.5690681
• 摩尔折射率: 117.3641 cm^3
• 极化性: 41.433357 Å^3
• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.09
• LOG S: -3.35
• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 5