methyl 1-({4-[4-(1H-1,2,3,4-tetrazol-1-ylmethyl)benzoyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methyl)piperidine-4-carboxylate

• ChemBase编号: 840987
• 分子式: C26H30N6O4
• 平均质量: 490.5542
• 单一同位素质量: 490.23285347
• SMILES: N1(C(=O)c2ccc(Cn3nnnc3)cc2)Cc2c(OCC1)ccc(c2)CN1CCC(C(=O)OC)CC1
• Canonical SMILES: COC(=O)C1CCN(CC1)Cc1ccc2c(c1)CN(CCO2)C(=O)c1ccc(cc1)Cn1cnnn1
• InChI: InChI=1S/C26H30N6O4/c1-35-26(34)22-8-10-30(11-9-22)15-20-4-7-24-23(14-20)17-31(12-13-36-24)25(33)21-5-2-19(3-6-21)16-32-18-27-28-29-32/h2-7,14,18,22H,8-13,15-17H2,1H3
• InChIKey: VFMUOXMUNWFSDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-({4-[4-(1H-1,2,3,4-tetrazol-1-ylmethyl)benzoyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methyl)piperidine-4-carboxylate
• IUPAC传统名: methyl 1-({4-[4-(1,2,3,4-tetrazol-1-ylmethyl)benzoyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl}methyl)piperidine-4-carboxylate
• 别名: methyl 1-({4-[4-(1H-tetrazol-1-ylmethyl)benzoyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.3554868
• LogD (pH = 7.4): 1.3774838
• Log P: 1.9308556
• 摩尔折射率: 147.8195 cm^3
• 极化性: 50.966267 Å^3
• 极化表面积: 102.68 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: 9
• 质子供体: 0
• Log P: 2.11
• LOG S: -3.38
• 极化表面积: 102.68 Å^2
• 可自由旋转的化学键: 6