3-(10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine-5-carbonyl)piperidine-1-carboxamide

• ChemBase编号: 424720
• 分子式: C18H25N3O4
• 平均质量: 347.4088
• 单一同位素质量: 347.1845063
• SMILES: N1(C(=O)C2CN(C(=O)N)CCC2)Cc2c(OCCC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCCCN(C2)C(=O)C1CCCN(C1)C(=O)N
• InChI: InChI=1S/C18H25N3O4/c1-24-15-7-2-5-13-11-20(9-4-10-25-16(13)15)17(22)14-6-3-8-21(12-14)18(19)23/h2,5,7,14H,3-4,6,8-12H2,1H3,(H2,19,23)
• InChIKey: DJYIXMRHXGFXFR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.490069
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.25051075
• LogD (pH = 7.4): 0.25051126
• Log P: 0.2505113
• 摩尔折射率: 93.2149 cm^3
• 极化性: 35.913986 Å^3
• 极化表面积: 85.1 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.3
• LOG S: -3.3
• 极化表面积: 85.1 Å^2
• 可自由旋转的化学键: 2