1-[9-methoxy-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-(1H-1,2,3,4-tetrazol-5-yl)ethan-1-one

• ChemBase编号: 415903
• 分子式: C18H19N5O3S
• 平均质量: 385.44016
• 单一同位素质量: 385.12086049
• SMILES: n1n[nH]c(n1)CC(=O)N1Cc2c(c(cc(c3sc(cc3)C)c2)OC)OCC1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)Cc1nnn[nH]1)c1ccc(s1)C
• InChI: InChI=1S/C18H19N5O3S/c1-11-3-4-15(27-11)12-7-13-10-23(17(24)9-16-19-21-22-20-16)5-6-26-18(13)14(8-12)25-2/h3-4,7-8H,5-6,9-10H2,1-2H3,(H,19,20,21,22)
• InChIKey: OJMOJRATGSNGQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[9-methoxy-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-(1H-1,2,3,4-tetrazol-5-yl)ethan-1-one
• IUPAC传统名: 1-[9-methoxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(1H-1,2,3,4-tetrazol-5-yl)ethanone
• 别名: 9-methoxy-7-(5-methyl-2-thienyl)-4-(1H-tetrazol-5-ylacetyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 1.91
• LOG S: -3.64
• 极化表面积: 93.23 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 6

JChem

• LogD (pH = 5.5): 1.075797
• LogD (pH = 7.4): 0.5929325
• Log P: 2.192578
• 摩尔折射率: 103.3714 cm^3
• 极化性: 39.25926 Å^3
• 极化表面积: 93.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 4.250307
• 质子受体: 6
• 质子供体: 1