(3S)-N,N-dimethyl-1-[5-(morpholin-4-ylmethyl)furan-3-carbonyl]azepan-3-amine

• ChemBase编号: 422275
• 分子式: C18H29N3O3
• 平均质量: 335.44116
• 单一同位素质量: 335.2208918
• SMILES: c1(C(=O)N2C[C@@H](N(C)C)CCCC2)cc(oc1)CN1CCOCC1
• Canonical SMILES: CN([C@H]1CCCCN(C1)C(=O)c1coc(c1)CN1CCOCC1)C
• InChI: InChI=1S/C18H29N3O3/c1-19(2)16-5-3-4-6-21(12-16)18(22)15-11-17(24-14-15)13-20-7-9-23-10-8-20/h11,14,16H,3-10,12-13H2,1-2H3/t16-/m0/s1
• InChIKey: UUCVVPVKTGJCPH-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-N,N-dimethyl-1-[5-(morpholin-4-ylmethyl)furan-3-carbonyl]azepan-3-amine
• IUPAC传统名: (3S)-N,N-dimethyl-1-[5-(morpholin-4-ylmethyl)furan-3-carbonyl]azepan-3-amine
• 别名: (3S)-N,N-dimethyl-1-[5-(morpholin-4-ylmethyl)-3-furoyl]azepan-3-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.5472226
• LogD (pH = 7.4): -0.6295573
• Log P: 0.98315895
• 摩尔折射率: 94.7692 cm^3
• 极化性: 36.26412 Å^3
• 极化表面积: 49.16 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: -0.03
• LOG S: -2.93
• 极化表面积: 49.16 Å^2
• 可自由旋转的化学键: 4