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

• ChemBase编号: 671861
• 分子式: C20H27N5O4
• 平均质量: 401.45948
• 单一同位素质量: 401.20630437
• SMILES: c1(nnn(c1)CCN1CCOCC1)C(=O)N1Cc2c(OCCC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCCCN(C2)C(=O)c1nnn(c1)CCN1CCOCC1
• InChI: InChI=1S/C20H27N5O4/c1-27-18-5-2-4-16-14-24(6-3-11-29-19(16)18)20(26)17-15-25(22-21-17)8-7-23-9-12-28-13-10-23/h2,4-5,15H,3,6-14H2,1H3
• InChIKey: QBAVSBBEJXPIDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 10-methoxy-5-{1-[2-(morpholin-4-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-(morpholin-4-yl)ethyl]-1,2,3-triazole-4-carbonyl}-2,3,4,6-tetrahydro-1,5-benzoxazocine
• 别名: 10-methoxy-5-({1-[2-(4-morpholinyl)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: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.14070216
• LogD (pH = 7.4): 0.7612099
• Log P: 0.80178225
• 摩尔折射率: 119.3472 cm^3
• 极化性: 41.04392 Å^3
• 极化表面积: 81.95 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: 8
• 质子供体: 0
• Log P: 0.93
• LOG S: -0.75
• 极化表面积: 81.95 Å^2
• 可自由旋转的化学键: 4