1-(10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocin-5-yl)-3-(pyridin-3-yl)propan-1-one

• ChemBase编号: 686799
• 分子式: C19H22N2O3
• 平均质量: 326.38958
• 单一同位素质量: 326.16304257
• SMILES: N1(C(=O)CCc2cnccc2)Cc2c(OCCC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCCCN(C2)C(=O)CCc1cccnc1
• InChI: InChI=1S/C19H22N2O3/c1-23-17-7-2-6-16-14-21(11-4-12-24-19(16)17)18(22)9-8-15-5-3-10-20-13-15/h2-3,5-7,10,13H,4,8-9,11-12,14H2,1H3
• InChIKey: MDDDSDQUMRQZIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocin-5-yl)-3-(pyridin-3-yl)propan-1-one
• IUPAC传统名: 1-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)-3-(pyridin-3-yl)propan-1-one
• 别名: 10-methoxy-5-(3-pyridin-3-ylpropanoyl)-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6839535
• LogD (pH = 7.4): 1.774543
• Log P: 1.7758652
• 摩尔折射率: 91.8607 cm^3
• 极化性: 35.58391 Å^3
• 极化表面积: 51.66 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: 4
• 质子供体: 0
• Log P: 2.23
• LOG S: -2.19
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 4