1-(7-chloro-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-2-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}ethan-1-one

• ChemBase编号: 360721
• 分子式: C19H25ClN6O2
• 平均质量: 404.8938
• 单一同位素质量: 404.17275175
• SMILES: n1(c(nnn1)CN1CCC(CC1)C)CC(=O)N1Cc2c(OCC1)ccc(c2)Cl
• Canonical SMILES: CC1CCN(CC1)Cc1nnnn1CC(=O)N1CCOc2c(C1)cc(Cl)cc2
• InChI: InChI=1S/C19H25ClN6O2/c1-14-4-6-24(7-5-14)12-18-21-22-23-26(18)13-19(27)25-8-9-28-17-3-2-16(20)10-15(17)11-25/h2-3,10,14H,4-9,11-13H2,1H3
• InChIKey: GFMQGZBSJMKAFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(7-chloro-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-2-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}ethan-1-one
• IUPAC传统名: 1-(7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-{5-[(4-methylpiperidin-1-yl)methyl]-1,2,3,4-tetrazol-1-yl}ethanone
• 别名: 7-chloro-4-({5-[(4-methyl-1-piperidinyl)methyl]-1H-tetrazol-1-yl}acetyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

Provided by Chembridge

• LOG S: -1.79
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 7
• 质子供体: 0
• Log P: 2.85

JChem

• 摩尔折射率: 119.7067 cm^3
• 极化性: 40.951885 Å^3
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.6729541
• LogD (pH = 7.4): 1.5810971
• Log P: 1.6223745