(butan-2-yl)[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl](pyridin-4-ylmethyl)amine

• ChemBase编号: 684137
• 分子式: C19H24N2O3
• 平均质量: 328.40546
• 单一同位素质量: 328.17869264
• SMILES: c12c(OCO2)cc(CN(Cc2ccncc2)C(CC)C)cc1OC
• Canonical SMILES: CCC(N(Cc1cc(OC)c2c(c1)OCO2)Cc1ccncc1)C
• InChI: InChI=1S/C19H24N2O3/c1-4-14(2)21(11-15-5-7-20-8-6-15)12-16-9-17(22-3)19-18(10-16)23-13-24-19/h5-10,14H,4,11-13H2,1-3H3
• InChIKey: UGQVILPQHXJEBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (butan-2-yl)[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl](pyridin-4-ylmethyl)amine
• IUPAC传统名: [(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl](pyridin-4-ylmethyl)sec-butylamine
• 别名: N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-N-(pyridin-4-ylmethyl)butan-2-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.29543695
• LogD (pH = 7.4): 2.0453613
• Log P: 3.182911
• 摩尔折射率: 92.9779 cm^3
• 极化性: 36.573677 Å^3
• 极化表面积: 43.82 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.17
• LOG S: -2.0
• 极化表面积: 43.82 Å^2
• 可自由旋转的化学键: 7