10-methoxy-5-{1-[2-(piperidin-1-yl)ethyl]-1H-1,2,3-triazole-4-carbonyl}-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine

• ChemBase编号: 642736
• 分子式: C21H29N5O3
• 平均质量: 399.48666
• 单一同位素质量: 399.22703981
• SMILES: c1(nnn(c1)CCN1CCCCC1)C(=O)N1Cc2c(OCCC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCCCN(C2)C(=O)c1nnn(c1)CCN1CCCCC1
• InChI: InChI=1S/C21H29N5O3/c1-28-19-8-5-7-17-15-25(11-6-14-29-20(17)19)21(27)18-16-26(23-22-18)13-12-24-9-3-2-4-10-24/h5,7-8,16H,2-4,6,9-15H2,1H3
• InChIKey: CVLJVMKMNGSLEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 10-methoxy-5-{1-[2-(piperidin-1-yl)ethyl]-1H-1,2,3-triazole-4-carbonyl}-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine
• IUPAC传统名: 10-methoxy-5-{1-[2-(piperidin-1-yl)ethyl]-1,2,3-triazole-4-carbonyl}-2,3,4,6-tetrahydro-1,5-benzoxazocine
• 别名: 10-methoxy-5-({1-[2-(1-piperidinyl)ethyl]-1H-1,2,3-triazol-4-yl}carbonyl)-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.0719854
• LogD (pH = 7.4): 0.66257244
• Log P: 1.8706489
• 摩尔折射率: 122.4147 cm^3
• 极化性: 42.158504 Å^3
• 极化表面积: 72.72 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: 7
• 质子供体: 0
• Log P: 2.15
• LOG S: -2.29
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 4