5-{[2,5-dimethyl-1-(4H-1,2,4-triazol-4-yl)-1H-pyrrol-3-yl]methyl}-10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine

• ChemBase编号: 464645
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: n1(n2cnnc2)c(cc(c1C)CN1Cc2c(OCCC1)c(OC)ccc2)C
• Canonical SMILES: COc1cccc2c1OCCCN(C2)Cc1cc(n(c1C)n1cnnc1)C
• InChI: InChI=1S/C20H25N5O2/c1-15-10-18(16(2)25(15)24-13-21-22-14-24)12-23-8-5-9-27-20-17(11-23)6-4-7-19(20)26-3/h4,6-7,10,13-14H,5,8-9,11-12H2,1-3H3
• InChIKey: CQABOHOWZJMPNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[2,5-dimethyl-1-(4H-1,2,4-triazol-4-yl)-1H-pyrrol-3-yl]methyl}-10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine
• IUPAC传统名: 5-{[2,5-dimethyl-1-(1,2,4-triazol-4-yl)pyrrol-3-yl]methyl}-10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocine
• 别名: 5-{[2,5-dimethyl-1-(4H-1,2,4-triazol-4-yl)-1H-pyrrol-3-yl]methyl}-10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.722246
• LogD (pH = 7.4): 0.03436517
• Log P: 0.68813115
• 摩尔折射率: 110.5447 cm^3
• 极化性: 39.862865 Å^3
• 极化表面积: 57.34 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.95
• LOG S: -3.39
• 极化表面积: 57.34 Å^2
• 可自由旋转的化学键: 4