N-{2-[2-(2-methoxyphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethyl}-2-(1H-1,2,3,4-tetrazol-1-yl)acetamide

• ChemBase编号: 341803
• 分子式: C21H24N6O3
• 平均质量: 408.45366
• 单一同位素质量: 408.19098866
• SMILES: n1nn(cn1)CC(=O)NCCN1CC(Oc2c(C1)cccc2)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1C1CN(CCNC(=O)Cn2cnnn2)Cc2c(O1)cccc2
• InChI: InChI=1S/C21H24N6O3/c1-29-19-9-5-3-7-17(19)20-13-26(12-16-6-2-4-8-18(16)30-20)11-10-22-21(28)14-27-15-23-24-25-27/h2-9,15,20H,10-14H2,1H3,(H,22,28)
• InChIKey: RUGPANHJOKZZJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[2-(2-methoxyphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethyl}-2-(1H-1,2,3,4-tetrazol-1-yl)acetamide
• IUPAC传统名: N-{2-[2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl}-2-(1,2,3,4-tetrazol-1-yl)acetamide
• 别名: N-{2-[2-(2-methoxyphenyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]ethyl}-2-(1H-tetrazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.83127
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.40284547
• LogD (pH = 7.4): 1.079938
• Log P: 1.2879188
• 摩尔折射率: 124.21 cm^3
• 极化性: 42.68391 Å^3
• 极化表面积: 94.4 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 2.84
• LOG S: -2.92
• 极化表面积: 94.4 Å^2
• 可自由旋转的化学键: 6