9-methoxy-7-(5-methylthiophen-2-yl)-4-[2-(1H-1,2,3,4-tetrazol-5-yl)ethyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 364569
• 分子式: C18H21N5O2S
• 平均质量: 371.45664
• 单一同位素质量: 371.14159594
• SMILES: n1n[nH]c(n1)CCN1Cc2c(c(cc(c3sc(cc3)C)c2)OC)OCC1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)CCc1nnn[nH]1)c1ccc(s1)C
• InChI: InChI=1S/C18H21N5O2S/c1-12-3-4-16(26-12)13-9-14-11-23(6-5-17-19-21-22-20-17)7-8-25-18(14)15(10-13)24-2/h3-4,9-10H,5-8,11H2,1-2H3,(H,19,20,21,22)
• InChIKey: QVPBFULDBAQSDU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.6694026
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.79424524
• LogD (pH = 7.4): 0.9808404
• Log P: 0.8390024
• 摩尔折射率: 103.5401 cm^3
• 极化性: 39.467113 Å^3
• 极化表面积: 76.16 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: 2.55
• LOG S: -3.08
• 极化表面积: 76.16 Å^2
• 可自由旋转的化学键: 5