4-(10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine-5-carbonyl)-N-methylpyridin-2-amine

• ChemBase编号: 586093
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: N1(C(=O)c2cc(ncc2)NC)Cc2c(OCCC1)c(OC)ccc2
• Canonical SMILES: CNc1nccc(c1)C(=O)N1CCCOc2c(C1)cccc2OC
• InChI: InChI=1S/C18H21N3O3/c1-19-16-11-13(7-8-20-16)18(22)21-9-4-10-24-17-14(12-21)5-3-6-15(17)23-2/h3,5-8,11H,4,9-10,12H2,1-2H3,(H,19,20)
• InChIKey: SIRDPLYAHYLGHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine-5-carbonyl)-N-methylpyridin-2-amine
• IUPAC传统名: 4-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocine-5-carbonyl)-N-methylpyridin-2-amine
• 别名: 4-[(10-methoxy-3,4-dihydro-2H-1,5-benzoxazocin-5(6H)-yl)carbonyl]-N-methylpyridin-2-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3308669
• LogD (pH = 7.4): 1.4171392
• Log P: 1.4183669
• 摩尔折射率: 93.7156 cm^3
• 极化性: 34.677605 Å^3
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.48
• LOG S: -3.71
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 3