5-(1,7-dimethyl-1H-indole-2-carbonyl)-10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine

• ChemBase编号: 784175
• 分子式: C22H24N2O3
• 平均质量: 364.43756
• 单一同位素质量: 364.17869264
• SMILES: c1(n(c2c(c1)cccc2C)C)C(=O)N1Cc2c(OCCC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCCCN(C2)C(=O)c1cc2c(n1C)c(C)ccc2
• InChI: InChI=1S/C22H24N2O3/c1-15-7-4-8-16-13-18(23(2)20(15)16)22(25)24-11-6-12-27-21-17(14-24)9-5-10-19(21)26-3/h4-5,7-10,13H,6,11-12,14H2,1-3H3
• InChIKey: GEHWBTMWYGDHJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1,7-dimethyl-1H-indole-2-carbonyl)-10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine
• IUPAC传统名: 5-(1,7-dimethylindole-2-carbonyl)-10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocine
• 别名: 5-[(1,7-dimethyl-1H-indol-2-yl)carbonyl]-10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.324664
• LogD (pH = 7.4): 3.324664
• Log P: 3.324664
• 摩尔折射率: 106.2671 cm^3
• 极化性: 41.325268 Å^3
• 极化表面积: 43.7 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.62
• LOG S: -4.09
• 极化表面积: 43.7 Å^2
• 可自由旋转的化学键: 2