10-methoxy-5-[2-methyl-2-(morpholin-4-yl)propyl]-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine

• ChemBase编号: 641451
• 分子式: C19H30N2O3
• 平均质量: 334.4531
• 单一同位素质量: 334.22564283
• SMILES: c12c(OCCCN(C1)CC(N1CCOCC1)(C)C)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCCCN(C2)CC(N1CCOCC1)(C)C
• InChI: InChI=1S/C19H30N2O3/c1-19(2,21-9-12-23-13-10-21)15-20-8-5-11-24-18-16(14-20)6-4-7-17(18)22-3/h4,6-7H,5,8-15H2,1-3H3
• InChIKey: AWPHYMDCWQWWSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 10-methoxy-5-[2-methyl-2-(morpholin-4-yl)propyl]-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine
• IUPAC传统名: 10-methoxy-5-[2-methyl-2-(morpholin-4-yl)propyl]-2,3,4,6-tetrahydro-1,5-benzoxazocine
• 别名: 10-methoxy-5-(2-methyl-2-morpholin-4-ylpropyl)-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): -1.2132605
• LogD (pH = 7.4): 0.43229038
• Log P: 1.9850307
• 摩尔折射率: 96.5741 cm^3
• 极化性: 37.905796 Å^3
• 极化表面积: 34.17 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: 2.48
• LOG S: -2.75
• 极化表面积: 34.17 Å^2
• 可自由旋转的化学键: 4