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

• ChemBase编号: 487696
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: n1n(c(c(c1C)CCC(=O)N1Cc2c(OCCC1)c(OC)ccc2)C)C
• Canonical SMILES: COc1cccc2c1OCCCN(C2)C(=O)CCc1c(C)nn(c1C)C
• InChI: InChI=1S/C20H27N3O3/c1-14-17(15(2)22(3)21-14)9-10-19(24)23-11-6-12-26-20-16(13-23)7-5-8-18(20)25-4/h5,7-8H,6,9-13H2,1-4H3
• InChIKey: KDUHEJYGCQUOLB-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-(trimethyl-1H-pyrazol-4-yl)propan-1-one
• IUPAC传统名: 1-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)-3-(trimethylpyrazol-4-yl)propan-1-one
• 别名: 10-methoxy-5-[3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanoyl]-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): 1.7498089
• LogD (pH = 7.4): 1.7522974
• Log P: 1.7523292
• 摩尔折射率: 112.6622 cm^3
• 极化性: 38.582363 Å^3
• 极化表面积: 56.59 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: 2.59
• LOG S: -4.02
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 4