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

• ChemBase编号: 613410
• 分子式: C18H21NO4
• 平均质量: 315.36364
• 单一同位素质量: 315.14705816
• SMILES: c1(C(=O)N2Cc3c(OCCC2)c(OC)ccc3)c(oc(c1)C)C
• Canonical SMILES: COc1cccc2c1OCCCN(C2)C(=O)c1cc(oc1C)C
• InChI: InChI=1S/C18H21NO4/c1-12-10-15(13(2)23-12)18(20)19-8-5-9-22-17-14(11-19)6-4-7-16(17)21-3/h4,6-7,10H,5,8-9,11H2,1-3H3
• InChIKey: LDYHHBLFYVDIRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,5-dimethylfuran-3-carbonyl)-10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine
• IUPAC传统名: 5-(2,5-dimethylfuran-3-carbonyl)-10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocine
• 别名: 5-(2,5-dimethyl-3-furoyl)-10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1081717
• LogD (pH = 7.4): 2.1081717
• Log P: 2.1081717
• 摩尔折射率: 88.178 cm^3
• 极化性: 33.002842 Å^3
• 极化表面积: 51.91 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: 0
• Log P: 2.92
• LOG S: -3.99
• 极化表面积: 51.91 Å^2
• 可自由旋转的化学键: 2