(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)(furan-2-ylmethyl)(prop-2-en-1-yl)amine

• ChemBase编号: 627432
• 分子式: C18H21NO3
• 平均质量: 299.36424
• 单一同位素质量: 299.15214354
• SMILES: c12c(OCCCO2)ccc(c1)CN(Cc1occc1)CC=C
• Canonical SMILES: C=CCN(Cc1ccco1)Cc1ccc2c(c1)OCCCO2
• InChI: InChI=1S/C18H21NO3/c1-2-8-19(14-16-5-3-9-20-16)13-15-6-7-17-18(12-15)22-11-4-10-21-17/h2-3,5-7,9,12H,1,4,8,10-11,13-14H2
• InChIKey: GAQLEHZBTMJULB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)(furan-2-ylmethyl)(prop-2-en-1-yl)amine
• IUPAC传统名: (3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)(furan-2-ylmethyl)prop-2-en-1-ylamine
• 别名: N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-(2-furylmethyl)prop-2-en-1-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1359811
• LogD (pH = 7.4): 2.7165732
• Log P: 3.0037045
• 摩尔折射率: 86.5897 cm^3
• 极化性: 33.421417 Å^3
• 极化表面积: 34.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.78
• LOG S: -3.6
• 极化表面积: 34.84 Å^2
• 可自由旋转的化学键: 6