5-(10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine-5-carbonyl)-1-(pyridin-2-ylmethyl)piperidin-2-one

• ChemBase编号: 617090
• 分子式: C23H27N3O4
• 平均质量: 409.47818
• 单一同位素质量: 409.20015636
• SMILES: N1(C(=O)CCC(C(=O)N2Cc3c(OCCC2)c(OC)ccc3)C1)Cc1ncccc1
• Canonical SMILES: COc1cccc2c1OCCCN(C2)C(=O)C1CCC(=O)N(C1)Cc1ccccn1
• InChI: InChI=1S/C23H27N3O4/c1-29-20-8-4-6-17-14-25(12-5-13-30-22(17)20)23(28)18-9-10-21(27)26(15-18)16-19-7-2-3-11-24-19/h2-4,6-8,11,18H,5,9-10,12-16H2,1H3
• InChIKey: CUVAODYXZJQOQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine-5-carbonyl)-1-(pyridin-2-ylmethyl)piperidin-2-one
• IUPAC传统名: 5-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocine-5-carbonyl)-1-(pyridin-2-ylmethyl)piperidin-2-one
• 别名: 5-[(10-methoxy-3,4-dihydro-2H-1,5-benzoxazocin-5(6H)-yl)carbonyl]-1-(2-pyridinylmethyl)-2-piperidinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.97584814
• LogD (pH = 7.4): 0.99330735
• Log P: 0.99353486
• 摩尔折射率: 111.826 cm^3
• 极化性: 43.443493 Å^3
• 极化表面积: 71.97 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: 0.89
• LOG S: -1.52
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 3